(2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid

C15H21NO4 — CID 101180760

IUPAC(2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid
SMILESN[C@@H](CC(=O)OCCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c16-13(15(18)19)11-14(17)20-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,18,19)/t13-/m0/s1
InChIKeyGNFLKPWDNGVZIH-ZDUSSCGKSA-N
MW279.34 g/mol
LogP1.74
Rot. Bonds9

About (2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid

(2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid (PubChem CID 101180760) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid
PubChem CID101180760
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid
SMILESN[C@@H](CC(=O)OCCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c16-13(15(18)19)11-14(17)20-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,18,19)/t13-/m0/s1
InChIKeyGNFLKPWDNGVZIH-ZDUSSCGKSA-N
XLogP1.74
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-phenylheptanoic acid
CID 85132413
8-phenyloctyl carbamate
CID 67180735
bis(3-phenylpropyl) decanedioate
CID 91710064
4-phenylbutyl butanoate
CID 59678642
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
bis(3-phenylpropyl) hexanedioate
CID 59854363
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid
CID 67284376
butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 165343799
heptyl 7-phenylheptyl carbonate
CID 67251382

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid?
The IUPAC name of (2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid (CID 101180760) is (2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid is N[C@@H](CC(=O)OCCCCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid?
The InChIKey is GNFLKPWDNGVZIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4/c16-13(15(18)19)11-14(17)20-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid?
(2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid is sourced from PubChem (CID 101180760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).