4-methoxy-2-(2-phenylbutanoylamino)butanoic acid

C15H21NO4 — CID 62478750

IUPAC4-methoxy-2-(2-phenylbutanoylamino)butanoic acid
SMILESCCC(C(=O)NC(CCOC)C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-3-12(11-7-5-4-6-8-11)14(17)16-13(15(18)19)9-10-20-2/h4-8,12-13H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQNZDTHAWHFQHED-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.79
Rot. Bonds8

About 4-methoxy-2-(2-phenylbutanoylamino)butanoic acid

4-methoxy-2-(2-phenylbutanoylamino)butanoic acid (PubChem CID 62478750) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-methoxy-2-(2-phenylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(2-phenylbutanoylamino)butanoic acid
PubChem CID62478750
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-methoxy-2-(2-phenylbutanoylamino)butanoic acid
SMILESCCC(C(=O)NC(CCOC)C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-3-12(11-7-5-4-6-8-11)14(17)16-13(15(18)19)9-10-20-2/h4-8,12-13H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQNZDTHAWHFQHED-UHFFFAOYSA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-(2-phenylbutanoylamino)butanoic acid
CID 67038648
(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
CID 63307236
2-[(3-amino-3-phenylpropanoyl)amino]-4-methoxybutanoic acid
CID 62478473
2-[(2-ethylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480074
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide
CID 61120695
(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
CID 107147010
6-methoxy-4-methyl-2-phenylhexanoic acid
CID 116500424
4-methoxy-2-(2-methylpentanoylamino)butanoic acid
CID 62478938
2-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120523263
2-[(2-iodobenzoyl)amino]-4-methoxybutanoic acid
CID 55076619
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651
N-[1-(4-methoxyphenyl)propyl]-2-phenylbutanamide
CID 43027690

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-phenylbutanoylamino)butanoic acid?
The IUPAC name of 4-methoxy-2-(2-phenylbutanoylamino)butanoic acid (CID 62478750) is 4-methoxy-2-(2-phenylbutanoylamino)butanoic acid.
What is the SMILES notation for 4-methoxy-2-(2-phenylbutanoylamino)butanoic acid?
The canonical SMILES for 4-methoxy-2-(2-phenylbutanoylamino)butanoic acid is CCC(C(=O)NC(CCOC)C(=O)O)c1ccccc1.
What is the InChIKey of 4-methoxy-2-(2-phenylbutanoylamino)butanoic acid?
The InChIKey is QNZDTHAWHFQHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-12(11-7-5-4-6-8-11)14(17)16-13(15(18)19)9-10-20-2/h4-8,12-13H,3,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-methoxy-2-(2-phenylbutanoylamino)butanoic acid?
4-methoxy-2-(2-phenylbutanoylamino)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-phenylbutanoylamino)butanoic acid is sourced from PubChem (CID 62478750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).