3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C15H20ClNO4 — CID 13100840

IUPAC3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-9-11(8-13(18)19)10-4-6-12(16)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCKEIMCIEKVQSSN-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.42
Rot. Bonds5

About 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 13100840) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID13100840
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-9-11(8-13(18)19)10-4-6-12(16)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCKEIMCIEKVQSSN-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 13100840) is 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NCC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is CKEIMCIEKVQSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-9-11(8-13(18)19)10-4-6-12(16)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 313.78 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 13100840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).