methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate

C17H16ClNO4 — CID 1041019

IUPACmethyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Oc2ccccc2)c1
InChIInChI=1S/C17H16ClNO4/c1-11(23-13-6-4-3-5-7-13)16(20)19-15-10-12(17(21)22-2)8-9-14(15)18/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyZJOGWMBYPVOFPC-NSHDSACASA-N
MW333.77 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate

methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate (PubChem CID 1041019) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
PubChem CID1041019
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Namemethyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Oc2ccccc2)c1
InChIInChI=1S/C17H16ClNO4/c1-11(23-13-6-4-3-5-7-13)16(20)19-15-10-12(17(21)22-2)8-9-14(15)18/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyZJOGWMBYPVOFPC-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

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Related Compounds

methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate
CID 38018063
(2R)-N-(2,5-dichlorophenyl)-2-phenoxypropanamide
CID 7723452
methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate
CID 133262134
N-(2-chlorophenyl)-2-phenoxypropanamide
CID 2897832
(2R)-N-(2-chlorophenyl)-2-phenoxypropanamide
CID 837154
N-(2,5-dichlorophenyl)-4-methoxy-3-(2-phenoxypropanoylamino)benzamide
CID 2856840
dimethyl 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylate
CID 1353243
4-chloro-3-(2-phenoxypropanoylamino)-N-(2-phenylethyl)benzamide
CID 11839643
4-chloro-N-(2,3-dimethylphenyl)-3-[[(2S)-2-phenoxypropanoyl]amino]benzamide
CID 1041037
methyl 3-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 25496543
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate (CID 1041019) is methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Oc2ccccc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate?
The InChIKey is ZJOGWMBYPVOFPC-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-11(23-13-6-4-3-5-7-13)16(20)19-15-10-12(17(21)22-2)8-9-14(15)18/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate?
methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]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 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate is sourced from PubChem (CID 1041019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).