[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate

C19H25ClN2O4 — CID 7563605

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C19H25ClN2O4/c1-12-5-3-4-6-16(12)22-17(23)11-26-19(25)13(2)21-18(24)14-7-9-15(20)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,21,24)(H,22,23)/t12-,13+,16-/m1/s1
InChIKeyWNTKGAJLTXATAV-DVOMOZLQSA-N
MW380.87 g/mol
LogP2.70
Rot. Bonds6

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate (PubChem CID 7563605) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
PubChem CID7563605
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C19H25ClN2O4/c1-12-5-3-4-6-16(12)22-17(23)11-26-19(25)13(2)21-18(24)14-7-9-15(20)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,21,24)(H,22,23)/t12-,13+,16-/m1/s1
InChIKeyWNTKGAJLTXATAV-DVOMOZLQSA-N
XLogP2.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 11934055
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841795
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865726
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567214
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491259
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 11934989
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 8844517
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635099
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46794784
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 42967430
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589310
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874174

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate (CID 7563605) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate is C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The InChIKey is WNTKGAJLTXATAV-DVOMOZLQSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-12-5-3-4-6-16(12)22-17(23)11-26-19(25)13(2)21-18(24)14-7-9-15(20)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,21,24)(H,22,23)/t12-,13+,16-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate has a molecular weight of 380.87 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 7563605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).