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

C13H16O2 — CID 101139802

IUPAC(2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
SMILESC=C[C@](C)(C(=O)O)[C@@H](C)c1ccccc1
InChIInChI=1S/C13H16O2/c1-4-13(3,12(14)15)10(2)11-8-6-5-7-9-11/h4-10H,1H2,2-3H3,(H,14,15)/t10-,13-/m0/s1
InChIKeyIKSWUQVVOLVFIC-GWCFXTLKSA-N
MW204.27 g/mol
LogP3.07
Rot. Bonds4

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

(2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid (PubChem CID 101139802) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
PubChem CID101139802
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
SMILESC=C[C@](C)(C(=O)O)[C@@H](C)c1ccccc1
InChIInChI=1S/C13H16O2/c1-4-13(3,12(14)15)10(2)11-8-6-5-7-9-11/h4-10H,1H2,2-3H3,(H,14,15)/t10-,13-/m0/s1
InChIKeyIKSWUQVVOLVFIC-GWCFXTLKSA-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

methyl 2-methyl-2-(1-phenylethyl)but-3-enoate
CID 174886217
(3R,4R)-2,3-dimethyl-4-phenylpent-1-en-3-ol
CID 10261932
2-amino-3-phenylbutan-2-ol
CID 68615274
2,2-bis(1-phenylethyl)propanediamide
CID 118221756
2-ethyl-2-hydroxy-3-phenylbutanoic acid
CID 79303573
2-hydroxy-2,3-dimethyl-4,4-diphenylbutanoic acid
CID 79304394
2-phenylpropanoic acid;dihydrochloride
CID 162109025
1,1-dimethoxy-2-phenylpropan-1-ol
CID 102056743
(2S)-2-methyl-3-phenylpent-4-enoic acid
CID 70506498
(3R,4R)-2,2,3-trimethyl-4-phenylhex-5-en-3-ol
CID 102279289
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
N-ethyl-2,2-dimethyl-3-phenylbutanamide
CID 59419624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid?
The IUPAC name of (2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid (CID 101139802) is (2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid.
What is the SMILES notation for (2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid?
The canonical SMILES for (2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid is C=C[C@](C)(C(=O)O)[C@@H](C)c1ccccc1.
What is the InChIKey of (2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid?
The InChIKey is IKSWUQVVOLVFIC-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-13(3,12(14)15)10(2)11-8-6-5-7-9-11/h4-10H,1H2,2-3H3,(H,14,15)/t10-,13-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid?
(2S)-2-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)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid is sourced from PubChem (CID 101139802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).