(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid

C13H17NO3 — CID 78947603

IUPAC(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cccc(C)c1C
InChIInChI=1S/C13H17NO3/c1-8-5-4-6-11(9(8)2)12(7-13(16)17)14-10(3)15/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyHBYKKZXLPHPEKF-LBPRGKRZSA-N
MW235.28 g/mol
LogP1.96
Rot. Bonds4

About (3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid

(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid (PubChem CID 78947603) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
PubChem CID78947603
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cccc(C)c1C
InChIInChI=1S/C13H17NO3/c1-8-5-4-6-11(9(8)2)12(7-13(16)17)14-10(3)15/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyHBYKKZXLPHPEKF-LBPRGKRZSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-2-(2,3-dimethylphenyl)acetic acid
CID 63701891
(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
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3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid
CID 86782567
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
(3R)-3-acetamido-3-quinolin-8-ylpropanoic acid
CID 63968660
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
(3R)-3-acetamido-3-(2-cyclopropylphenyl)propanoic acid
CID 79978199
3-acetamido-N-[1-(2-methylphenyl)ethyl]-3-phenylpropanamide
CID 78776290
3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 63651895

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid (CID 78947603) is (3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid is CC(=O)N[C@@H](CC(=O)O)c1cccc(C)c1C.
What is the InChIKey of (3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid?
The InChIKey is HBYKKZXLPHPEKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-5-4-6-11(9(8)2)12(7-13(16)17)14-10(3)15/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid?
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid is sourced from PubChem (CID 78947603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).