4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid

C16H23NO4 — CID 120606645

IUPAC4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid
SMILESCCC(C(=O)NC(C)(COC)CC(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-4-13(12-8-6-5-7-9-12)15(20)17-16(2,11-21-3)10-14(18)19/h5-9,13H,4,10-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyBZFPZCSFBWMRET-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.18
Rot. Bonds8

About 4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid

4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid (PubChem CID 120606645) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid
PubChem CID120606645
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid
SMILESCCC(C(=O)NC(C)(COC)CC(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-4-13(12-8-6-5-7-9-12)15(20)17-16(2,11-21-3)10-14(18)19/h5-9,13H,4,10-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyBZFPZCSFBWMRET-UHFFFAOYSA-N
XLogP2.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-bromo-2-methylbutan-2-yl)-2-phenylbutanamide
CID 114314563
N-(1-amino-3-methylpentan-3-yl)-2-phenylbutanamide
CID 106164437
4-methoxy-3-methyl-3-[(2-methyl-5-phenylpentanoyl)amino]butanoic acid
CID 120532197
N-(1-amino-2,4-dimethylpentan-2-yl)-2-phenylbutanamide
CID 115309768
4-methoxy-3-methyl-3-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 120532284
3-(butanoylamino)-4-methoxy-3-methylbutanoic acid
CID 115910326
(2S)-N-ethoxy-2-phenylbutanamide
CID 94018307
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651
4-methoxy-2-(2-phenylbutanoylamino)butanoic acid
CID 62478750
2-[2-(4-methoxyphenyl)butanoylamino]-2-methylbutanoic acid
CID 120686275
4-methoxy-3-methyl-3-[[5-(3-propan-2-ylphenyl)furan-2-carbonyl]amino]butanoic acid
CID 120532205
(2-phenylbutanoylamino)urea
CID 63946462

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid?
The IUPAC name of 4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid (CID 120606645) is 4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid.
What is the SMILES notation for 4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid?
The canonical SMILES for 4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid is CCC(C(=O)NC(C)(COC)CC(=O)O)c1ccccc1.
What is the InChIKey of 4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid?
The InChIKey is BZFPZCSFBWMRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-13(12-8-6-5-7-9-12)15(20)17-16(2,11-21-3)10-14(18)19/h5-9,13H,4,10-11H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid?
4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-3-(2-phenylbutanoylamino)butanoic acid is sourced from PubChem (CID 120606645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).