4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid

C13H15ClN2O4 — CID 43241156

IUPAC4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O4/c14-10-4-1-3-9(7-10)13(20)16-8-11(17)15-6-2-5-12(18)19/h1,3-4,7H,2,5-6,8H2,(H,15,17)(H,16,20)(H,18,19)
InChIKeyISELUDCCXUGHTP-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.05
Rot. Bonds7

About 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid

4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid (PubChem CID 43241156) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid
PubChem CID43241156
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O4/c14-10-4-1-3-9(7-10)13(20)16-8-11(17)15-6-2-5-12(18)19/h1,3-4,7H,2,5-6,8H2,(H,15,17)(H,16,20)(H,18,19)
InChIKeyISELUDCCXUGHTP-UHFFFAOYSA-N
XLogP1.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic 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

5-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pentanoic acid
CID 119234912
N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616
3-chloro-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 78812366
3-chloro-N-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 78796639
(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid
CID 54991487
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 24637788
3-chloro-N-[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 24637931
2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-4-hydroxybutanoic acid
CID 61244023
3-chloro-N-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 112993552
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
3-chloro-N-[2-oxo-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylamino]ethyl]benzamide
CID 49084815

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid (CID 43241156) is 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CNC(=O)c1cccc(Cl)c1.
What is the InChIKey of 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid?
The InChIKey is ISELUDCCXUGHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-10-4-1-3-9(7-10)13(20)16-8-11(17)15-6-2-5-12(18)19/h1,3-4,7H,2,5-6,8H2,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid?
4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid has a molecular weight of 298.73 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 43241156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).