4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid

C16H24N2O3 — CID 107144822

IUPAC4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid
SMILESCCCC[C@H](N)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-2-3-9-13(17)16(21)18-14(10-11-15(19)20)12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11,17H2,1H3,(H,18,21)(H,19,20)/t13-,14?/m0/s1
InChIKeyOCLWFPZQWLOMBE-LSLKUGRBSA-N
MW292.38 g/mol
LogP2.23
Rot. Bonds9

About 4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid

4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid (PubChem CID 107144822) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid
PubChem CID107144822
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid
SMILESCCCC[C@H](N)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-2-3-9-13(17)16(21)18-14(10-11-15(19)20)12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11,17H2,1H3,(H,18,21)(H,19,20)/t13-,14?/m0/s1
InChIKeyOCLWFPZQWLOMBE-LSLKUGRBSA-N
XLogP2.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(3,3-dimethyl-1-phenylbutyl)hexanamide
CID 60853479
2-amino-N-(2-hydroxy-1-phenylethyl)hexanamide
CID 63183660
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-[[(2S)-2-aminohexanoyl]amino]pentanoic acid
CID 107145612
2-amino-N-[cyclopropyl(phenyl)methyl]hexanamide
CID 54928140
2-amino-N-(1,2-diphenylethyl)pentanamide;hydrochloride
CID 119271471
2-[[(2S)-2-aminohexanoyl]amino]pentanedioic acid
CID 107144810
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid (CID 107144822) is 4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid is CCCC[C@H](N)C(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is OCLWFPZQWLOMBE-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-3-9-13(17)16(21)18-14(10-11-15(19)20)12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11,17H2,1H3,(H,18,21)(H,19,20)/t13-,14?/m0/s1.
What are the key properties of 4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid?
4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 107144822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).