(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid

C13H18N2O3 — CID 67284376

IUPAC(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid
SMILESN[C@@H](CC(=O)NCCCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O3/c14-11(13(17)18)9-12(16)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyWMEZSIWYIPEFKO-NSHDSACASA-N
MW250.30 g/mol
LogP0.54
Rot. Bonds7

About (2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid

(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid (PubChem CID 67284376) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid
PubChem CID67284376
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid
SMILESN[C@@H](CC(=O)NCCCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O3/c14-11(13(17)18)9-12(16)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyWMEZSIWYIPEFKO-NSHDSACASA-N
XLogP0.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
3-(ethylamino)-N-(3-phenylpropyl)butanamide
CID 62839193
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
3-phenylpropylurea;hydrochloride
CID 174579396
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
N-(3-phenylpropyl)-3-sulfanylpropanamide
CID 107023597
(2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid
CID 101180760
N'-(3-methylbutyl)-N-(3-phenylpropyl)propanediamide
CID 108951176
2-amino-7-phenylheptanoic acid
CID 85132413
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-(3-phenylpropyl)propanamide
CID 2604070
4-amino-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
CID 70407060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid (CID 67284376) is (2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid is N[C@@H](CC(=O)NCCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid?
The InChIKey is WMEZSIWYIPEFKO-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3/c14-11(13(17)18)9-12(16)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid?
(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid is sourced from PubChem (CID 67284376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).