(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid

C16H23NO4 — CID 94966651

IUPAC(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(CCCC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-11(2)15(16(19)20)17-14(18)6-4-5-12-7-9-13(21-3)10-8-12/h7-11,15H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeySCLFPIALOWVNCP-HNNXBMFYSA-N
MW293.36 g/mol
LogP2.24
Rot. Bonds8

About (2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid

(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid (PubChem CID 94966651) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
PubChem CID94966651
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(CCCC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-11(2)15(16(19)20)17-14(18)6-4-5-12-7-9-13(21-3)10-8-12/h7-11,15H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeySCLFPIALOWVNCP-HNNXBMFYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136509
3-(4-methoxyphenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 94665559
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
N-hydroxy-4-(4-methoxyphenyl)butanamide
CID 53384800
N-(1-hydroxy-3-methylbutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 79256223
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
CID 139937457
(2R)-3-methyl-2-[[2-(4-propylphenoxy)acetyl]amino]butanoic acid
CID 9157214
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 119368338
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid (CID 94966651) is (2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid is COc1ccc(CCCC(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid?
The InChIKey is SCLFPIALOWVNCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)15(16(19)20)17-14(18)6-4-5-12-7-9-13(21-3)10-8-12/h7-11,15H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid?
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 94966651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).