(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid

C13H16O2 — CID 101139804

IUPAC(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
SMILESC=C(C)[C@@H](C(=O)O)[C@H](C)c1ccccc1
InChIInChI=1S/C13H16O2/c1-9(2)12(13(14)15)10(3)11-7-5-4-6-8-11/h4-8,10,12H,1H2,2-3H3,(H,14,15)/t10-,12-/m1/s1
InChIKeyLZKCOYLNNIQGCM-ZYHUDNBSSA-N
MW204.27 g/mol
LogP3.07
Rot. Bonds4

About (2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid

(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid (PubChem CID 101139804) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
PubChem CID101139804
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
SMILESC=C(C)[C@@H](C(=O)O)[C@H](C)c1ccccc1
InChIInChI=1S/C13H16O2/c1-9(2)12(13(14)15)10(3)11-7-5-4-6-8-11/h4-8,10,12H,1H2,2-3H3,(H,14,15)/t10-,12-/m1/s1
InChIKeyLZKCOYLNNIQGCM-ZYHUDNBSSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-phenylbutanoic acid
CID 12561389
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
2-methyl-3-phenylbutanoic acid
CID 29759
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
3-hydroxy-2-methylidene-4-phenylpentanoic acid
CID 15082521
2-[hydroxy(phenyl)methyl]-N,N,3-trimethylbut-3-enamide
CID 12682146
2-acetamido-3-phenylbutanoic acid
CID 14036079
acetic acid;cumene
CID 172767405
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid?
The IUPAC name of (2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid (CID 101139804) is (2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid is C=C(C)[C@@H](C(=O)O)[C@H](C)c1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid?
The InChIKey is LZKCOYLNNIQGCM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H16O2/c1-9(2)12(13(14)15)10(3)11-7-5-4-6-8-11/h4-8,10,12H,1H2,2-3H3,(H,14,15)/t10-,12-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid?
(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid has a molecular weight of 204.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid is sourced from PubChem (CID 101139804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).