2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid

C15H22N2O3 — CID 65223842

IUPAC2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-2-6-12(15(19)20)10-17-14(18)13(16)9-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10,16H2,1H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1
InChIKeyISBXAQUBQQCZLA-ABLWVSNPSA-N
MW278.35 g/mol
LogP1.17
Rot. Bonds8

About 2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid

2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid (PubChem CID 65223842) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid
PubChem CID65223842
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-2-6-12(15(19)20)10-17-14(18)13(16)9-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10,16H2,1H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1
InChIKeyISBXAQUBQQCZLA-ABLWVSNPSA-N
XLogP1.17
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-(2-hydroxypentyl)-3-phenylpropanamide
CID 103796801
2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
CID 65224541
2-amino-N-(2-methylbutyl)-3-phenylpropanamide
CID 55108121
2-amino-N-(2-hydroxypropyl)-3-phenylpropanamide
CID 43500101
2-amino-N-[2-(diethylamino)-3-phenylpropyl]-3-phenylpropanamide
CID 119849948
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
(2S)-2-amino-N-(2-ethyl-4-hydroxybutyl)-3-phenylpropanamide;hydrochloride
CID 119327618
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-phenylpropanamide
CID 78996657
(2R)-2-amino-N-(2-hydroxy-3-methylbutyl)-3-phenylpropanamide
CID 113492232
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
3-benzylhexan-2-one
CID 12816361

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid (CID 65223842) is 2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid?
The InChIKey is ISBXAQUBQQCZLA-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-6-12(15(19)20)10-17-14(18)13(16)9-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10,16H2,1H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1.
What are the key properties of 2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid?
2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 65223842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).