(3S)-3-phenylbutanoate

C10H11O2- — CID 6950118

IUPAC(3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)[O-])c1ccccc1
InChIInChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/p-1/t8-/m0/s1
InChIKeyZZEWMYILWXCRHZ-QMMMGPOBSA-M
MW163.20 g/mol
LogP0.93
Rot. Bonds3

About (3S)-3-phenylbutanoate

(3S)-3-phenylbutanoate (PubChem CID 6950118) has the molecular formula C10H11O2- and a molecular weight of 163.20 g/mol. Its IUPAC name is (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name(3S)-3-phenylbutanoate
PubChem CID6950118
Molecular FormulaC10H11O2-
Molecular Weight163.20 g/mol
Exact Mass163.08
IUPAC Name(3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)[O-])c1ccccc1
InChIInChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/p-1/t8-/m0/s1
InChIKeyZZEWMYILWXCRHZ-QMMMGPOBSA-M
XLogP0.93
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-diphenylpentane-1,2-dione
CID 141286751
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
4-oxo-3-phenylpentanoate
CID 78435368
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
(3R)-3-methyl-5-oxo-5-[[(1S)-1-phenylethyl]amino]pentanoate
CID 7321191
(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 7044840
sodium 3-amino-3-phenylpropanoate
CID 67838286
2,3-dimethyl-4-oxo-6-phenylheptanoic acid
CID 79414107
3-methylbutanoate;toluene
CID 19842073
barium(2+);bis(17-phenyloctadecanoate)
CID 101320102
2-[(3S)-3-phenylbutanoyl]benzoic acid
CID 58351071
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenylbutanoate?
The IUPAC name of (3S)-3-phenylbutanoate (CID 6950118) is (3S)-3-phenylbutanoate.
What is the SMILES notation for (3S)-3-phenylbutanoate?
The canonical SMILES for (3S)-3-phenylbutanoate is C[C@@H](CC(=O)[O-])c1ccccc1.
What is the InChIKey of (3S)-3-phenylbutanoate?
The InChIKey is ZZEWMYILWXCRHZ-QMMMGPOBSA-M. The full InChI is InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/p-1/t8-/m0/s1.
What are the key properties of (3S)-3-phenylbutanoate?
(3S)-3-phenylbutanoate has a molecular weight of 163.20 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenylbutanoate is sourced from PubChem (CID 6950118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).