(2S)-2-(hexanoylamino)-2-phenylacetic acid

C14H19NO3 — CID 28880777

IUPAC(2S)-2-(hexanoylamino)-2-phenylacetic acid
SMILESCCCCCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-2-3-5-10-12(16)15-13(14(17)18)11-8-6-4-7-9-11/h4,6-9,13H,2-3,5,10H2,1H3,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeyLTSIESGUPGXOQC-ZDUSSCGKSA-N
MW249.31 g/mol
LogP2.51
Rot. Bonds7

About (2S)-2-(hexanoylamino)-2-phenylacetic acid

(2S)-2-(hexanoylamino)-2-phenylacetic acid (PubChem CID 28880777) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)-2-phenylacetic acid
PubChem CID28880777
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S)-2-(hexanoylamino)-2-phenylacetic acid
SMILESCCCCCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-2-3-5-10-12(16)15-13(14(17)18)11-8-6-4-7-9-11/h4,6-9,13H,2-3,5,10H2,1H3,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeyLTSIESGUPGXOQC-ZDUSSCGKSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-(hexanoylamino)-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 132934284
2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
CID 61157870
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
CID 69170847
(2S)-2-[(6,6-dimethyl-5-oxoheptanoyl)amino]-2-phenylacetic acid
CID 166385936
2-naphthalen-2-yl-2-(pentanoylamino)acetic acid
CID 120543531
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(hexanoylamino)-2-phenylacetic acid (CID 28880777) is (2S)-2-(hexanoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(hexanoylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(hexanoylamino)-2-phenylacetic acid is CCCCCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(hexanoylamino)-2-phenylacetic acid?
The InChIKey is LTSIESGUPGXOQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-3-5-10-12(16)15-13(14(17)18)11-8-6-4-7-9-11/h4,6-9,13H,2-3,5,10H2,1H3,(H,15,16)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)-2-phenylacetic acid?
(2S)-2-(hexanoylamino)-2-phenylacetic acid has a molecular weight of 249.31 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)-2-phenylacetic acid is sourced from PubChem (CID 28880777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).