1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

C18H24ClN3O4 — CID 10156704

IUPAC1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H24ClN3O4/c1-18(2,3)14(16(24)22-8-4-5-13(22)17(25)26)21-15(23)10-6-7-12(20)11(19)9-10/h6-7,9,13-14H,4-5,8,20H2,1-3H3,(H,21,23)(H,25,26)
InChIKeyOEJZRYKJPTYMGK-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.14
Rot. Bonds4

About 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10156704) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10156704
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Name1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H24ClN3O4/c1-18(2,3)14(16(24)22-8-4-5-13(22)17(25)26)21-15(23)10-6-7-12(20)11(19)9-10/h6-7,9,13-14H,4-5,8,20H2,1-3H3,(H,21,23)(H,25,26)
InChIKeyOEJZRYKJPTYMGK-UHFFFAOYSA-N
XLogP2.14
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (CID 10156704) is 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)C(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OEJZRYKJPTYMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-18(2,3)14(16(24)22-8-4-5-13(22)17(25)26)21-15(23)10-6-7-12(20)11(19)9-10/h6-7,9,13-14H,4-5,8,20H2,1-3H3,(H,21,23)(H,25,26).
What are the key properties of 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 381.86 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10156704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).