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6453-58-3 molecular structure
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5-carbamimidamido-2-(phenylformamido)pentanoic acid

ChemBase ID: 85765
Molecular Formular: C13H18N4O3
Molecular Mass: 278.30702
Monoisotopic Mass: 278.13789046
SMILES and InChIs

SMILES:
N(C(=O)c1ccccc1)C(C(=O)O)CCCNC(=N)N
Canonical SMILES:
OC(=O)C(NC(=O)c1ccccc1)CCCNC(=N)N
InChI:
InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)
InChIKey:
RSYYQCDERUOEFI-UHFFFAOYSA-N

Cite this record

CBID:85765 http://www.chembase.cn/molecule-85765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-carbamimidamido-2-(phenylformamido)pentanoic acid
IUPAC Traditional name
5-carbamimidamido-2-(phenylformamido)pentanoic acid
Synonyms
5-{[amino(imino)methyl]amino}-2-(benzoylamino)pentanoic acid
Nα-Benzoyl-DL-arginine
CAS Number
6453-58-3
MDL Number
MFCD00063011
PubChem SID
162072881
PubChem CID
273355

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4982235  H Acceptors
H Donor LogD (pH = 5.5) -1.4644277 
LogD (pH = 7.4) -1.460911  Log P -1.4609042 
Molar Refractivity 84.0374 cm3 Polarizability 27.784143 Å3
Polar Surface Area 128.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H18N4O3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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