(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid

C18H24ClNO6 — CID 90989841

IUPAC(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid
SMILESCCC(OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)OC(=O)C(C)C
InChIInChI=1S/C18H24ClNO6/c1-4-16(25-17(23)11(2)3)26-18(24)20-10-13(9-15(21)22)12-5-7-14(19)8-6-12/h5-8,11,13,16H,4,9-10H2,1-3H3,(H,20,24)(H,21,22)/t13-,16?/m0/s1
InChIKeyYFNCXSGIQJQDNM-KNVGNIICSA-N
MW385.84 g/mol
LogP3.56
Rot. Bonds9

About (3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid

(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid (PubChem CID 90989841) has the molecular formula C18H24ClNO6 and a molecular weight of 385.84 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid
PubChem CID90989841
Molecular FormulaC18H24ClNO6
Molecular Weight385.84 g/mol
Exact Mass385.13
IUPAC Name(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid
SMILESCCC(OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)OC(=O)C(C)C
InChIInChI=1S/C18H24ClNO6/c1-4-16(25-17(23)11(2)3)26-18(24)20-10-13(9-15(21)22)12-5-7-14(19)8-6-12/h5-8,11,13,16H,4,9-10H2,1-3H3,(H,20,24)(H,21,22)/t13-,16?/m0/s1
InChIKeyYFNCXSGIQJQDNM-KNVGNIICSA-N
XLogP3.56
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid?
The IUPAC name of (3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid (CID 90989841) is (3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid is CCC(OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)OC(=O)C(C)C.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid?
The InChIKey is YFNCXSGIQJQDNM-KNVGNIICSA-N. The full InChI is InChI=1S/C18H24ClNO6/c1-4-16(25-17(23)11(2)3)26-18(24)20-10-13(9-15(21)22)12-5-7-14(19)8-6-12/h5-8,11,13,16H,4,9-10H2,1-3H3,(H,20,24)(H,21,22)/t13-,16?/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid?
(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid has a molecular weight of 385.84 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid is sourced from PubChem (CID 90989841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).