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156719-37-8 molecular structure
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(2S)-2-amino-5-(carbamothioylamino)pentanoic acid

ChemBase ID: 131946
Molecular Formular: C6H13N3O2S
Molecular Mass: 191.25132
Monoisotopic Mass: 191.07284767
SMILES and InChIs

SMILES:
C(C[C@@H](C(=O)O)N)CNC(=S)N
Canonical SMILES:
NC(=S)NCCC[C@@H](C(=O)O)N
InChI:
InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKey:
BKGWACHYAMTLAF-BYPYZUCNSA-N

Cite this record

CBID:131946 http://www.chembase.cn/molecule-131946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-5-(carbamothioylamino)pentanoic acid
IUPAC Traditional name
(2S)-2-amino-5-(carbamothioylamino)pentanoic acid
Synonyms
(S)-2-Amino-5-(thioureido)pentanoic acid
N5-Aminothioxomethyl-L-ornithine
Thio-L-citrulline
(S)-2-氨基-5-(硫脲基)戊酸
N5-氨基硫酮基甲基-L-鸟氨酸
硫代-L-瓜氨酸
CAS Number
156719-37-8
MDL Number
MFCD00935993
Beilstein Number
6844478
PubChem SID
162226223
24889109
PubChem CID
2733514

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733514 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.69466  H Acceptors
H Donor LogD (pH = 5.5) -3.0410566 
LogD (pH = 7.4) -3.0465202  Log P -3.040838 
Molar Refractivity 49.3199 cm3 Polarizability 19.553904 Å3
Polar Surface Area 101.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: >10 mg/mL expand Show data source
Apperance
white solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Gene Information
human ... NOS2(4843)mouse ... Nos2(18126)rat ... Nos1(24598), Nos2(24599) expand Show data source
Purity
≥98.0% expand Show data source
Empirical Formula (Hill Notation)
C6H13N3O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T173 external link
Biochem/physiol Actions
神经元和内皮亚型一氧化氮合酶的强效选择性抑制剂。
Sigma Aldrich - 88544 external link
Biochem/physiol Actions
Potent and selective inhibitor of neuronal and endothelial isoforms of nitric oxide synthase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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