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

C11H13ClN2O3 — CID 61399027

IUPAC4-(3-aminobutanoylamino)-2-chlorobenzoic acid
SMILESCC(N)CC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c1-6(13)4-10(15)14-7-2-3-8(11(16)17)9(12)5-7/h2-3,5-6H,4,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyWWTMYMQYQBBXJV-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.71
Rot. Bonds4

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

4-(3-aminobutanoylamino)-2-chlorobenzoic acid (PubChem CID 61399027) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-(3-aminobutanoylamino)-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-(3-aminobutanoylamino)-2-chlorobenzoic acid
PubChem CID61399027
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name4-(3-aminobutanoylamino)-2-chlorobenzoic acid
SMILESCC(N)CC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c1-6(13)4-10(15)14-7-2-3-8(11(16)17)9(12)5-7/h2-3,5-6H,4,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyWWTMYMQYQBBXJV-UHFFFAOYSA-N
XLogP1.71
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
3-amino-N-(3-chloro-4-methylsulfanylphenyl)butanamide
CID 119772469
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid
CID 120515666
4-(2-aminopentanoylamino)-2-chlorobenzoic acid
CID 61399026
3-amino-N-(3-chloro-4-propoxyphenyl)butanamide
CID 54862798
3-amino-N-[3-chloro-4-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119715601
2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 119178957
4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
CID 112547679
3-amino-N-(3,4-difluorophenyl)butanamide
CID 60835672
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutanoylamino)-2-chlorobenzoic acid?
The IUPAC name of 4-(3-aminobutanoylamino)-2-chlorobenzoic acid (CID 61399027) is 4-(3-aminobutanoylamino)-2-chlorobenzoic acid.
What is the SMILES notation for 4-(3-aminobutanoylamino)-2-chlorobenzoic acid?
The canonical SMILES for 4-(3-aminobutanoylamino)-2-chlorobenzoic acid is CC(N)CC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-(3-aminobutanoylamino)-2-chlorobenzoic acid?
The InChIKey is WWTMYMQYQBBXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-6(13)4-10(15)14-7-2-3-8(11(16)17)9(12)5-7/h2-3,5-6H,4,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3-aminobutanoylamino)-2-chlorobenzoic acid?
4-(3-aminobutanoylamino)-2-chlorobenzoic acid has a molecular weight of 256.69 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutanoylamino)-2-chlorobenzoic acid is sourced from PubChem (CID 61399027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).