[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate

C21H24ClNO5 — CID 51729994

IUPAC[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C21H24ClNO5/c1-11-5-4-6-16(12(11)2)23-20(25)13(3)27-21(26)19-10-17(24)15-9-14(22)7-8-18(15)28-19/h7-13,16H,4-6H2,1-3H3,(H,23,25)/t11-,12+,13-,16+/m0/s1
InChIKeyPLOUSOOVTSNWOG-RSUWNVLCSA-N
MW405.88 g/mol
LogP3.93
Rot. Bonds4

About [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate

[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 51729994) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
PubChem CID51729994
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C21H24ClNO5/c1-11-5-4-6-16(12(11)2)23-20(25)13(3)27-21(26)19-10-17(24)15-9-14(22)7-8-18(15)28-19/h7-13,16H,4-6H2,1-3H3,(H,23,25)/t11-,12+,13-,16+/m0/s1
InChIKeyPLOUSOOVTSNWOG-RSUWNVLCSA-N
XLogP3.93
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877221
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877268
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 11930737
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310281
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 11908881
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877271
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310280
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 11924532
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310224
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2630507
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 11932253

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate (CID 51729994) is [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1cc(=O)c2cc(Cl)ccc2o1.
What is the InChIKey of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is PLOUSOOVTSNWOG-RSUWNVLCSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-11-5-4-6-16(12(11)2)23-20(25)13(3)27-21(26)19-10-17(24)15-9-14(22)7-8-18(15)28-19/h7-13,16H,4-6H2,1-3H3,(H,23,25)/t11-,12+,13-,16+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 405.88 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 51729994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).