(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate

C13H17O2- — CID 6956821

IUPAC(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
SMILESCC(C)c1ccc(C[C@H](C)C(=O)[O-])cc1
InChIInChI=1S/C13H18O2/c1-9(2)12-6-4-11(5-7-12)8-10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1/t10-/m0/s1
InChIKeyFLMVHZOJMRGXRO-JTQLQIEISA-M
MW205.28 g/mol
LogP1.74
Rot. Bonds4

About (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate

(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate (PubChem CID 6956821) has the molecular formula C13H17O2- and a molecular weight of 205.28 g/mol. Its IUPAC name is (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
PubChem CID6956821
Molecular FormulaC13H17O2-
Molecular Weight205.28 g/mol
Exact Mass205.12
IUPAC Name(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
SMILESCC(C)c1ccc(C[C@H](C)C(=O)[O-])cc1
InChIInChI=1S/C13H18O2/c1-9(2)12-6-4-11(5-7-12)8-10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1/t10-/m0/s1
InChIKeyFLMVHZOJMRGXRO-JTQLQIEISA-M
XLogP1.74
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
2-amino-3-(4-propan-2-ylphenyl)propanamide
CID 64990650
(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione
CID 54178101
1-(2-bromopropyl)-4-propan-2-ylbenzene
CID 82254877
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 171318112
(2R)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329583
(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329580
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
(2S)-2-(methanethioylamino)-3-(4-propan-2-ylphenyl)propanoic acid
CID 174702428
1-(4-propan-2-ylphenyl)pentane-2,3-diol
CID 103454563
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate?
The IUPAC name of (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate (CID 6956821) is (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate.
What is the SMILES notation for (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate?
The canonical SMILES for (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate is CC(C)c1ccc(C[C@H](C)C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate?
The InChIKey is FLMVHZOJMRGXRO-JTQLQIEISA-M. The full InChI is InChI=1S/C13H18O2/c1-9(2)12-6-4-11(5-7-12)8-10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate?
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate has a molecular weight of 205.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 6956821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).