4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid

C16H21ClN2O3 — CID 3373130

IUPAC4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NC2CCCC2)C(=O)O)cc1Cl
InChIInChI=1S/C16H21ClN2O3/c1-10-6-7-12(8-13(10)17)19-15(20)9-14(16(21)22)18-11-4-2-3-5-11/h6-8,11,14,18H,2-5,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyUCVBGFLUOJWZIN-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.96
Rot. Bonds6

About 4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid

4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid (PubChem CID 3373130) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid
PubChem CID3373130
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NC2CCCC2)C(=O)O)cc1Cl
InChIInChI=1S/C16H21ClN2O3/c1-10-6-7-12(8-13(10)17)19-15(20)9-14(16(21)22)18-11-4-2-3-5-11/h6-8,11,14,18H,2-5,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyUCVBGFLUOJWZIN-UHFFFAOYSA-N
XLogP2.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid (CID 3373130) is 4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CC(NC2CCCC2)C(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid?
The InChIKey is UCVBGFLUOJWZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-10-6-7-12(8-13(10)17)19-15(20)9-14(16(21)22)18-11-4-2-3-5-11/h6-8,11,14,18H,2-5,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid?
4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid has a molecular weight of 324.81 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylanilino)-2-(cyclopentylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3373130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).