(3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid

C15H21NO5 — CID 146076841

IUPAC(3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid
SMILESCOc1ccc(C(C)CC(=O)N[C@H](CO)CC(=O)O)cc1
InChIInChI=1S/C15H21NO5/c1-10(11-3-5-13(21-2)6-4-11)7-14(18)16-12(9-17)8-15(19)20/h3-6,10,12,17H,7-9H2,1-2H3,(H,16,18)(H,19,20)/t10?,12-/m0/s1
InChIKeyLXEPFZURERYLLI-KFJBMODSSA-N
MW295.34 g/mol
LogP1.14
Rot. Bonds8

About (3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid

(3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid (PubChem CID 146076841) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid
PubChem CID146076841
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name(3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid
SMILESCOc1ccc(C(C)CC(=O)N[C@H](CO)CC(=O)O)cc1
InChIInChI=1S/C15H21NO5/c1-10(11-3-5-13(21-2)6-4-11)7-14(18)16-12(9-17)8-15(19)20/h3-6,10,12,17H,7-9H2,1-2H3,(H,16,18)(H,19,20)/t10?,12-/m0/s1
InChIKeyLXEPFZURERYLLI-KFJBMODSSA-N
XLogP1.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 65315308
3-(4-bromophenyl)-N-[(2S)-1-hydroxybutan-2-yl]butanamide
CID 104981313
3-(4-methoxyphenyl)-N-(2-phenylethyl)butanamide
CID 110297227
N-(1,3-dihydroxypropan-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 65313044
N-(3-amino-2-methylpropyl)-3-(4-methoxyphenyl)butanamide
CID 119995673
N-(3-aminopropyl)-3-(4-methoxyphenyl)butanamide
CID 119407461
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 28572588
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanamide
CID 110297262
N-(1-hydroxy-3-methylpentan-3-yl)-3-(4-methoxyphenyl)butanamide
CID 110002569
3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363998
3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 4042816
N-(1-hydroxypentan-3-yl)-3-(3-methoxyphenyl)butanamide
CID 109479061

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid?
The IUPAC name of (3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid (CID 146076841) is (3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid.
What is the SMILES notation for (3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid?
The canonical SMILES for (3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid is COc1ccc(C(C)CC(=O)N[C@H](CO)CC(=O)O)cc1.
What is the InChIKey of (3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid?
The InChIKey is LXEPFZURERYLLI-KFJBMODSSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10(11-3-5-13(21-2)6-4-11)7-14(18)16-12(9-17)8-15(19)20/h3-6,10,12,17H,7-9H2,1-2H3,(H,16,18)(H,19,20)/t10?,12-/m0/s1.
What are the key properties of (3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid?
(3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-[3-(4-methoxyphenyl)butanoylamino]butanoic acid is sourced from PubChem (CID 146076841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).