2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid

C12H13ClN2O4 — CID 43170489

IUPAC2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
SMILESCC(=O)NCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H13ClN2O4/c1-7(16)14-5-4-11(17)15-10-6-8(13)2-3-9(10)12(18)19/h2-3,6H,4-5H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyUEYAABFXFPTEGR-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.50
Rot. Bonds5

About 2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid

2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid (PubChem CID 43170489) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
PubChem CID43170489
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
SMILESCC(=O)NCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H13ClN2O4/c1-7(16)14-5-4-11(17)15-10-6-8(13)2-3-9(10)12(18)19/h2-3,6H,4-5H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyUEYAABFXFPTEGR-UHFFFAOYSA-N
XLogP1.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28777632
2-(3-acetamidopropanoylamino)-5-hydroxybenzoic acid
CID 61405990
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
4-chloro-2-[3-[(4-chlorobenzoyl)amino]propanoylamino]-N-propylbenzamide
CID 51121398
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
2-(3-benzamidopropanoylamino)-4-chloro-N-propan-2-ylbenzamide
CID 55807341
4-chloro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934159
4-chloro-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79287048
2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
CID 43354284
4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205775
2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid
CID 146620024

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid?
The IUPAC name of 2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid (CID 43170489) is 2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid.
What is the SMILES notation for 2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid?
The canonical SMILES for 2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid is CC(=O)NCCC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid?
The InChIKey is UEYAABFXFPTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-7(16)14-5-4-11(17)15-10-6-8(13)2-3-9(10)12(18)19/h2-3,6H,4-5H2,1H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid?
2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid has a molecular weight of 284.70 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid is sourced from PubChem (CID 43170489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).