propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate

C19H27ClN2O5 — CID 66765791

IUPACpropan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate
SMILESCOC(=O)CC(c1ccc(Cl)cc1)N(N)C(=O)C(C(=O)OC(C)C)C(C)C
InChIInChI=1S/C19H27ClN2O5/c1-11(2)17(19(25)27-12(3)4)18(24)22(21)15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10,21H2,1-5H3
InChIKeyKBDYZMBXSSKMIT-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.87
Rot. Bonds8

About propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate

propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate (PubChem CID 66765791) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate
PubChem CID66765791
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Namepropan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate
SMILESCOC(=O)CC(c1ccc(Cl)cc1)N(N)C(=O)C(C(=O)OC(C)C)C(C)C
InChIInChI=1S/C19H27ClN2O5/c1-11(2)17(19(25)27-12(3)4)18(24)22(21)15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10,21H2,1-5H3
InChIKeyKBDYZMBXSSKMIT-UHFFFAOYSA-N
XLogP2.87
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Valifenalate
CID 11338509
Prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759034
Methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 16759053
prop-2-enyl 2-[(R)-(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 24094099
methyl 2-[(R)-(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
CID 49859403
2-[(4-Chloro-phenyl)-pyrrolidin-1-yl-methyl]-malonic acid diethyl ester
CID 129880844
methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate
CID 2196985
methyl 3-(4-chlorophenyl)-3-((N-(isopropoxycarbonyl)valyl)amino)propanoate
CID 15982923
L-(R)-valifenalate
CID 23377339
(S,S)-Valifenalate
CID 23377346
dimethyl 2-(2-chlorophenyl)-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 11200664
dimethyl 2-(4-chlorophenyl)-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497312

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate (CID 66765791) is propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate is COC(=O)CC(c1ccc(Cl)cc1)N(N)C(=O)C(C(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate?
The InChIKey is KBDYZMBXSSKMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5/c1-11(2)17(19(25)27-12(3)4)18(24)22(21)15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10,21H2,1-5H3.
What are the key properties of propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate?
propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate has a molecular weight of 398.89 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[amino-[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-3-methylbutanoate is sourced from PubChem (CID 66765791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).