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1190-49-4 molecular structure
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(2S)-2-amino-6-(carbamoylamino)hexanoic acid

ChemBase ID: 796661
Molecular Formular: C7H15N3O3
Molecular Mass: 189.2123
Monoisotopic Mass: 189.11134136
SMILES and InChIs

SMILES:
N[C@@H](CCCCNC(=O)N)C(=O)O
Canonical SMILES:
NC(=O)NCCCC[C@@H](C(=O)O)N
InChI:
InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
InChIKey:
XIGSAGMEBXLVJJ-YFKPBYRVSA-N

Cite this record

CBID:796661 http://www.chembase.cn/molecule-796661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-6-(carbamoylamino)hexanoic acid
IUPAC Traditional name
homocitrulline
Synonyms
L-HoMocitrulline
CAS Number
1190-49-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3818 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3818 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.352788  H Acceptors
H Donor LogD (pH = 5.5) -3.4876945 
LogD (pH = 7.4) -3.4904602  Log P -3.4876025 
Molar Refractivity 45.93 cm3 Polarizability 18.115648 Å3
Polar Surface Area 118.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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