methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate

C19H21ClN2O3 — CID 9334588

IUPACmethyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H21ClN2O3/c1-12-4-5-15(19(24)25-3)10-17(12)22-18(23)11-21-13(2)14-6-8-16(20)9-7-14/h4-10,13,21H,11H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyKPEKVSSOHSTYRF-ZDUSSCGKSA-N
MW360.84 g/mol
LogP3.72
Rot. Bonds6

About methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate (PubChem CID 9334588) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
PubChem CID9334588
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Namemethyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H21ClN2O3/c1-12-4-5-15(19(24)25-3)10-17(12)22-18(23)11-21-13(2)14-6-8-16(20)9-7-14/h4-10,13,21H,11H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyKPEKVSSOHSTYRF-ZDUSSCGKSA-N
XLogP3.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9375605
methyl 3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9377192
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 3-[[2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 8919600
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-(2,5-dichlorophenyl)acetamide
CID 9335626
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 84897745
N-(4-chloro-2-fluorophenyl)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336002
N-(4-chlorophenyl)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336008
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 9335310
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium
CID 9253655

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate (CID 9334588) is methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate?
The InChIKey is KPEKVSSOHSTYRF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-12-4-5-15(19(24)25-3)10-17(12)22-18(23)11-21-13(2)14-6-8-16(20)9-7-14/h4-10,13,21H,11H2,1-3H3,(H,22,23)/t13-/m0/s1.
What are the key properties of methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate has a molecular weight of 360.84 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9334588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).