propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate

C19H27ClN2O5 — CID 174932581

IUPACpropan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate
SMILESCC(C)OC(=O)C(C(=O)N(N)CC(C)C(=O)Oc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H27ClN2O5/c1-11(2)16(19(25)26-12(3)4)17(23)22(21)10-13(5)18(24)27-15-8-6-14(20)7-9-15/h6-9,11-13,16H,10,21H2,1-5H3
InChIKeyVFEKBQVFAFUMMH-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.81
Rot. Bonds8

About propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate

propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate (PubChem CID 174932581) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate
PubChem CID174932581
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Namepropan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate
SMILESCC(C)OC(=O)C(C(=O)N(N)CC(C)C(=O)Oc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H27ClN2O5/c1-11(2)16(19(25)26-12(3)4)17(23)22(21)10-13(5)18(24)27-15-8-6-14(20)7-9-15/h6-9,11-13,16H,10,21H2,1-5H3
InChIKeyVFEKBQVFAFUMMH-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate (CID 174932581) is propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate is CC(C)OC(=O)C(C(=O)N(N)CC(C)C(=O)Oc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate?
The InChIKey is VFEKBQVFAFUMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5/c1-11(2)16(19(25)26-12(3)4)17(23)22(21)10-13(5)18(24)27-15-8-6-14(20)7-9-15/h6-9,11-13,16H,10,21H2,1-5H3.
What are the key properties of propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate?
propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate has a molecular weight of 398.89 g/mol, XLogP of 2.81, 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-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate is sourced from PubChem (CID 174932581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).