methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate

C12H14ClNO3 — CID 11219042

IUPACmethyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1cccc(Cl)c1)NC(C)=O
InChIInChI=1S/C12H14ClNO3/c1-8(15)14-11(12(16)17-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyFRXGTRBKHGOUGJ-NSHDSACASA-N
MW255.70 g/mol
LogP1.56
Rot. Bonds4

About methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate

methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate (PubChem CID 11219042) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
PubChem CID11219042
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1cccc(Cl)c1)NC(C)=O
InChIInChI=1S/C12H14ClNO3/c1-8(15)14-11(12(16)17-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyFRXGTRBKHGOUGJ-NSHDSACASA-N
XLogP1.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 46900288
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate
CID 57387744
methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate (CID 11219042) is methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate is COC(=O)[C@H](Cc1cccc(Cl)c1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate?
The InChIKey is FRXGTRBKHGOUGJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(15)14-11(12(16)17-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate?
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate has a molecular weight of 255.70 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 11219042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).