3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid

C15H22N2O3 — CID 107145420

IUPAC3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid
SMILESCCCC[C@H](N)C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-2-3-9-13(16)14(18)17-10-12(15(19)20)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,16H2,1H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1
InChIKeyIDBHRKSGJQBRRX-ABLWVSNPSA-N
MW278.35 g/mol
LogP1.49
Rot. Bonds8

About 3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid

3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid (PubChem CID 107145420) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid
PubChem CID107145420
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid
SMILESCCCC[C@H](N)C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-2-3-9-13(16)14(18)17-10-12(15(19)20)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,16H2,1H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1
InChIKeyIDBHRKSGJQBRRX-ABLWVSNPSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(2-ethylphenyl)methyl]hexanamide
CID 64682652
2-amino-N-(2-hydroxy-1-phenylethyl)hexanamide
CID 63183660
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
2-amino-N-(2-methoxy-2-phenylethyl)pentanamide
CID 119278905
2-amino-N-(2-phenylsulfanylethyl)hexanamide
CID 54881069
3-(octan-4-ylamino)-2-phenylpropanoic acid
CID 106019948
ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate
CID 119805478
ethyl 3-[(2-amino-3-methoxypropanoyl)amino]-2-phenylpropanoate
CID 120990918
3-amino-N-(2-ethylhexyl)-2-phenylpropanamide
CID 62878370
(2S)-2-amino-N-(2-ethylhexyl)-2-phenylacetamide
CID 104897632
2-amino-N-(3,3-dimethyl-1-phenylbutyl)hexanamide
CID 60853479
(2S)-2-amino-N-[2-(N-methylanilino)ethyl]hexanamide
CID 103831929

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid (CID 107145420) is 3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid is CCCC[C@H](N)C(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid?
The InChIKey is IDBHRKSGJQBRRX-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-9-13(16)14(18)17-10-12(15(19)20)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,16H2,1H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1.
What are the key properties of 3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid?
3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 107145420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).