[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C21H29ClN2O4 — CID 9491259

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H29ClN2O4/c1-13(2)19(24-20(26)15-9-5-6-10-16(15)22)21(27)28-12-18(25)23-17-11-7-4-8-14(17)3/h5-6,9-10,13-14,17,19H,4,7-8,11-12H2,1-3H3,(H,23,25)(H,24,26)/t14-,17-,19-/m0/s1
InChIKeyUMGYGRQRQHZPRL-FNHZYXHNSA-N
MW408.93 g/mol
LogP3.33
Rot. Bonds7

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 9491259) has the molecular formula C21H29ClN2O4 and a molecular weight of 408.93 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID9491259
Molecular FormulaC21H29ClN2O4
Molecular Weight408.93 g/mol
Exact Mass408.18
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H29ClN2O4/c1-13(2)19(24-20(26)15-9-5-6-10-16(15)22)21(27)28-12-18(25)23-17-11-7-4-8-14(17)3/h5-6,9-10,13-14,17,19H,4,7-8,11-12H2,1-3H3,(H,23,25)(H,24,26)/t14-,17-,19-/m0/s1
InChIKeyUMGYGRQRQHZPRL-FNHZYXHNSA-N
XLogP3.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566447
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 11934185
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 41320142
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567214
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563605
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564536
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
2-chloro-N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]benzamide
CID 47004575
2-chloro-N-[3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 7976266
2-chloro-N-[3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 7976258
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749921
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2435735

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 9491259) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is UMGYGRQRQHZPRL-FNHZYXHNSA-N. The full InChI is InChI=1S/C21H29ClN2O4/c1-13(2)19(24-20(26)15-9-5-6-10-16(15)22)21(27)28-12-18(25)23-17-11-7-4-8-14(17)3/h5-6,9-10,13-14,17,19H,4,7-8,11-12H2,1-3H3,(H,23,25)(H,24,26)/t14-,17-,19-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 408.93 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 9491259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).