5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid

C14H16ClNO5 — CID 62965555

IUPAC5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(C)CC(=O)O)c1
InChIInChI=1S/C14H16ClNO5/c1-8(6-13(18)19)5-12(17)16-11-7-9(14(20)21-2)3-4-10(11)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVXDOQVFWUCHARU-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.57
Rot. Bonds6

About 5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid

5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62965555) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62965555
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CC(C)CC(=O)O)c1
InChIInChI=1S/C14H16ClNO5/c1-8(6-13(18)19)5-12(17)16-11-7-9(14(20)21-2)3-4-10(11)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVXDOQVFWUCHARU-UHFFFAOYSA-N
XLogP2.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid (CID 62965555) is 5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid is COC(=O)c1ccc(Cl)c(NC(=O)CC(C)CC(=O)O)c1.
What is the InChIKey of 5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is VXDOQVFWUCHARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-8(6-13(18)19)5-12(17)16-11-7-9(14(20)21-2)3-4-10(11)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 313.74 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).