[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

C20H22ClN3O4 — CID 7757922

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESCc1cccc(NC(=O)COC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)c1C
InChIInChI=1S/C20H22ClN3O4/c1-12-6-5-9-16(13(12)2)23-18(25)11-28-19(26)10-17(24-20(22)27)14-7-3-4-8-15(14)21/h3-9,17H,10-11H2,1-2H3,(H,23,25)(H3,22,24,27)/t17-/m0/s1
InChIKeyLSQPMSBXUDHRQK-KRWDZBQOSA-N
MW403.87 g/mol
LogP3.24
Rot. Bonds7

About [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (PubChem CID 7757922) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
PubChem CID7757922
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESCc1cccc(NC(=O)COC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)c1C
InChIInChI=1S/C20H22ClN3O4/c1-12-6-5-9-16(13(12)2)23-18(25)11-28-19(26)10-17(24-20(22)27)14-7-3-4-8-15(14)21/h3-9,17H,10-11H2,1-2H3,(H,23,25)(H3,22,24,27)/t17-/m0/s1
InChIKeyLSQPMSBXUDHRQK-KRWDZBQOSA-N
XLogP3.24
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757798
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757828
[2-oxo-2-(pentan-3-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757813
[2-(3-methoxyanilino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757929
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757990
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633220
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757815
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982074
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132913
(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-quinolin-5-ylpropanamide
CID 30287276
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724950
2-[[(1R)-1-(2-chlorophenyl)ethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 9287667

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (CID 7757922) is [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is Cc1cccc(NC(=O)COC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The InChIKey is LSQPMSBXUDHRQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-12-6-5-9-16(13(12)2)23-18(25)11-28-19(26)10-17(24-20(22)27)14-7-3-4-8-15(14)21/h3-9,17H,10-11H2,1-2H3,(H,23,25)(H3,22,24,27)/t17-/m0/s1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate has a molecular weight of 403.87 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 7757922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).