5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C16H20ClNO5 — CID 69069316

IUPAC5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H20ClNO5/c1-16(2,3)23-15(22)18-12(14(20)21)8-9-13(19)10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyDXPQYRUHXCITFW-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.28
Rot. Bonds6

About 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 69069316) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID69069316
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H20ClNO5/c1-16(2,3)23-15(22)18-12(14(20)21)8-9-13(19)10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyDXPQYRUHXCITFW-UHFFFAOYSA-N
XLogP3.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487579
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trifluorophenyl)pentanoic acid
CID 69073693
(2R)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487610
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072268
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 160943918
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
(2S)-5-(4-chlorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 173074580
5-[6-[(2-fluorophenyl)methoxy]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 122589448

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 69069316) is 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is DXPQYRUHXCITFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-16(2,3)23-15(22)18-12(14(20)21)8-9-13(19)10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 341.79 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 69069316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).