(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid

C16H23NO4 — CID 104983226

IUPAC(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid
SMILESCOCC(C)CC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-12(11-21-2)10-15(18)17-14(16(19)20)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1
InChIKeyUMHNWYYNWAEKFD-PYMCNQPYSA-N
MW293.36 g/mol
LogP1.86
Rot. Bonds9

About (2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid

(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid (PubChem CID 104983226) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid
PubChem CID104983226
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid
SMILESCOCC(C)CC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-12(11-21-2)10-15(18)17-14(16(19)20)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1
InChIKeyUMHNWYYNWAEKFD-PYMCNQPYSA-N
XLogP1.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
2-(3-methylhexanoylamino)-3-phenylpropanoic acid
CID 119165826
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
2-methyl-4-phenylbutanoic acid
CID 66896591
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
CID 174418138
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
2-[(3-amino-3-phenylpropanoyl)amino]-4-methoxybutanoic acid
CID 62478473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid (CID 104983226) is (2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid is COCC(C)CC(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid?
The InChIKey is UMHNWYYNWAEKFD-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(11-21-2)10-15(18)17-14(16(19)20)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid?
(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 104983226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).