(3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid

C19H21NO3 — CID 805106

IUPAC(3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid
SMILESC[C@@H](c1ccccc1)[C@H](CC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C19H21NO3/c1-14(16-10-6-3-7-11-16)17(12-18(21)22)19(23)20-13-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17-/m0/s1
InChIKeyPHTGBGXBBKUBGF-YOEHRIQHSA-N
MW311.38 g/mol
LogP3.20
Rot. Bonds7

About (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid

(3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid (PubChem CID 805106) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid.

Molecular Properties

Compound Name(3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid
PubChem CID805106
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid
SMILESC[C@@H](c1ccccc1)[C@H](CC(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C19H21NO3/c1-14(16-10-6-3-7-11-16)17(12-18(21)22)19(23)20-13-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17-/m0/s1
InChIKeyPHTGBGXBBKUBGF-YOEHRIQHSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic 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

2-(1-phenylethyl)butanedioic acid
CID 2837676
N-benzyl-2-methylpropanamide;methane
CID 160760567
N-benzyl-2-(methylcarbamoylamino)propanamide
CID 47377374
3-[(3-chloro-2-methylphenyl)carbamoyl]-4-phenylpentanoic acid
CID 3310163
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
5-(benzylamino)-5-oxo-3-phenylpentanoic acid
CID 70196436
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2,3-diamino-N-benzylbutanamide
CID 143155055
N-benzyl-2-(benzylamino)-2-phenylacetamide
CID 3577871

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid?
The IUPAC name of (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid (CID 805106) is (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid.
What is the SMILES notation for (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid?
The canonical SMILES for (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid is C[C@@H](c1ccccc1)[C@H](CC(=O)O)C(=O)NCc1ccccc1.
What is the InChIKey of (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid?
The InChIKey is PHTGBGXBBKUBGF-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14(16-10-6-3-7-11-16)17(12-18(21)22)19(23)20-13-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17-/m0/s1.
What are the key properties of (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid?
(3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid is sourced from PubChem (CID 805106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).