methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate

C17H16ClNO4 — CID 2676529

IUPACmethyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO4/c1-11(23-15-8-6-13(18)7-9-15)16(20)19-14-5-3-4-12(10-14)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyRPIDNEBFFIAGKK-NSHDSACASA-N
MW333.77 g/mol
LogP3.53
Rot. Bonds5

About methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate

methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate (PubChem CID 2676529) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate
PubChem CID2676529
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Namemethyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO4/c1-11(23-15-8-6-13(18)7-9-15)16(20)19-14-5-3-4-12(10-14)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyRPIDNEBFFIAGKK-NSHDSACASA-N
XLogP3.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate 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

3-[2-(4-chlorophenoxy)propanoylamino]benzoic acid
CID 19176856
methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965118
methyl 4-[1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78583530
methyl 3-[2-(4-acetylphenoxy)propanoylamino]benzoate
CID 17413178
methyl 3-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 1177997
methyl 3-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267144
3-[2-(4-chlorophenoxy)propanoylamino]-N-(3-methylphenyl)benzamide
CID 43877483
methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548599
2-(4-chlorophenoxy)-N-(3-fluorophenyl)propanamide
CID 21173814
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8864581
(2R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 94016671
2-(4-chlorophenoxy)-N-phenylpropanamide
CID 4943865

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate (CID 2676529) is methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate?
The InChIKey is RPIDNEBFFIAGKK-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-11(23-15-8-6-13(18)7-9-15)16(20)19-14-5-3-4-12(10-14)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate?
methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate has a molecular weight of 333.77 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 2676529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).