(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid

C17H25NO3 — CID 126509470

IUPAC(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-13(2)10-15(12-17(20)21)11-16(19)18-9-8-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyFYARYLRERLKWRV-HNNXBMFYSA-N
MW291.39 g/mol
LogP2.87
Rot. Bonds9

About (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid

(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid (PubChem CID 126509470) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid
PubChem CID126509470
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-13(2)10-15(12-17(20)21)11-16(19)18-9-8-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyFYARYLRERLKWRV-HNNXBMFYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic 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

5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
CID 59855513
(3S)-3,4,4-trimethyl-N-(2-phenylethyl)pentanamide
CID 97019359
4-amino-3-methyl-N-(2-phenylethyl)butanamide
CID 81070116
5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
CID 123512193
2-[2-methylpropyl-[2-oxo-2-(2-phenylethylamino)ethyl]amino]acetic acid
CID 63064671
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
2-[[2-oxo-2-(2-phenylethylamino)ethyl]-propan-2-ylamino]acetic acid
CID 60838463
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid
CID 54566555
(3R)-N-(2-phenylethyl)-3-pyrazol-1-ylbutanamide
CID 92708028

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid (CID 126509470) is (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid is CC(C)C[C@H](CC(=O)O)CC(=O)NCCc1ccccc1.
What is the InChIKey of (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid?
The InChIKey is FYARYLRERLKWRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(2)10-15(12-17(20)21)11-16(19)18-9-8-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid?
(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid is sourced from PubChem (CID 126509470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).