2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid

C14H16ClNO6S — CID 102566085

IUPAC2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)N(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO6S/c15-10-3-1-9(2-4-10)13(18)16(12(7-17)14(19)20)11-5-6-23(21,22)8-11/h1-4,11-12,17H,5-8H2,(H,19,20)
InChIKeyGOGSKUCEMQWSPO-UHFFFAOYSA-N
MW361.80 g/mol
LogP0.41
Rot. Bonds5

About 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid

2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid (PubChem CID 102566085) has the molecular formula C14H16ClNO6S and a molecular weight of 361.80 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
PubChem CID102566085
Molecular FormulaC14H16ClNO6S
Molecular Weight361.80 g/mol
Exact Mass361.04
IUPAC Name2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)N(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO6S/c15-10-3-1-9(2-4-10)13(18)16(12(7-17)14(19)20)11-5-6-23(21,22)8-11/h1-4,11-12,17H,5-8H2,(H,19,20)
InChIKeyGOGSKUCEMQWSPO-UHFFFAOYSA-N
XLogP0.41
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 99976210
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
CID 102566110
N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566622
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7116277
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide
CID 21179672
4-chloro-N-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566612
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid (CID 102566085) is 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid is O=C(O)C(CO)N(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid?
The InChIKey is GOGSKUCEMQWSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO6S/c15-10-3-1-9(2-4-10)13(18)16(12(7-17)14(19)20)11-5-6-23(21,22)8-11/h1-4,11-12,17H,5-8H2,(H,19,20).
What are the key properties of 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid?
2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid has a molecular weight of 361.80 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 102566085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).