(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid

C12H14ClNO3 — CID 106817778

IUPAC(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-7-3-4-9(5-10(7)13)11(6-12(16)17)14-8(2)15/h3-5,11H,6H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyCRPLMCSMTZUNTR-NSHDSACASA-N
MW255.70 g/mol
LogP2.30
Rot. Bonds4

About (3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid

(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid (PubChem CID 106817778) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid
PubChem CID106817778
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-7-3-4-9(5-10(7)13)11(6-12(16)17)14-8(2)15/h3-5,11H,6H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyCRPLMCSMTZUNTR-NSHDSACASA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81436558
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
CID 65236773
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
N-[(1R)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 147274817
3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 114453726

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid (CID 106817778) is (3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid is CC(=O)N[C@@H](CC(=O)O)c1ccc(C)c(Cl)c1.
What is the InChIKey of (3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid?
The InChIKey is CRPLMCSMTZUNTR-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7-3-4-9(5-10(7)13)11(6-12(16)17)14-8(2)15/h3-5,11H,6H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid?
(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.30, 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-(3-chloro-4-methylphenyl)propanoic acid is sourced from PubChem (CID 106817778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).