methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate

C23H33ClN2O5 — CID 154983798

IUPACmethyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C
InChIInChI=1S/C23H33ClN2O5/c1-15(2)20(21(28)30-6)26(16(3)4)31-22(29)25(5)23(14-10-9-13-19(23)27)17-11-7-8-12-18(17)24/h7-8,11-12,15-16,20H,9-10,13-14H2,1-6H3/t20-,23-/m0/s1
InChIKeyRMHXKMXSZXSFBT-REWPJTCUSA-N
MW452.98 g/mol
LogP4.57
Rot. Bonds7

About methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate

methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate (PubChem CID 154983798) has the molecular formula C23H33ClN2O5 and a molecular weight of 452.98 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate
PubChem CID154983798
Molecular FormulaC23H33ClN2O5
Molecular Weight452.98 g/mol
Exact Mass452.21
IUPAC Namemethyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C
InChIInChI=1S/C23H33ClN2O5/c1-15(2)20(21(28)30-6)26(16(3)4)31-22(29)25(5)23(14-10-9-13-19(23)27)17-11-7-8-12-18(17)24/h7-8,11-12,15-16,20H,9-10,13-14H2,1-6H3/t20-,23-/m0/s1
InChIKeyRMHXKMXSZXSFBT-REWPJTCUSA-N
XLogP4.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate
CID 154983796
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
CID 146651319
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
CID 162717070
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate
CID 153445532
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate
CID 146192424
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride
CID 153445540
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 155297367
methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate
CID 55761597
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate (CID 154983798) is methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N(OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate?
The InChIKey is RMHXKMXSZXSFBT-REWPJTCUSA-N. The full InChI is InChI=1S/C23H33ClN2O5/c1-15(2)20(21(28)30-6)26(16(3)4)31-22(29)25(5)23(14-10-9-13-19(23)27)17-11-7-8-12-18(17)24/h7-8,11-12,15-16,20H,9-10,13-14H2,1-6H3/t20-,23-/m0/s1.
What are the key properties of methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate?
methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate has a molecular weight of 452.98 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate is sourced from PubChem (CID 154983798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).