2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid

C12H14Cl2N2O3 — CID 82833378

IUPAC2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-2-6(12(18)19)5-16-11(17)7-3-8(13)10(15)9(14)4-7/h3-4,6H,2,5,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyNRIOKGMYWCIQSL-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.42
Rot. Bonds5

About 2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid

2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid (PubChem CID 82833378) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid
PubChem CID82833378
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-2-6(12(18)19)5-16-11(17)7-3-8(13)10(15)9(14)4-7/h3-4,6H,2,5,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyNRIOKGMYWCIQSL-UHFFFAOYSA-N
XLogP2.42
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid
CID 107938080
5-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832892
2-[[(3,5-dichloro-4-methoxybenzoyl)amino]methyl]pentanoic acid
CID 65218880
4-amino-3,5-dichloro-N-(2-cyanopropyl)benzamide
CID 82833436
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]pentanoic acid
CID 107564962
4-amino-3,5-dichloro-N-(3-hydroxybutyl)benzamide
CID 82832737
2-[[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]methyl]butanoic acid
CID 65219647
4-amino-3,5-dichloro-N-pentylbenzamide
CID 82786165
4-amino-3,5-dichloro-N-octylbenzamide
CID 82832749
4-amino-3,5-dichloro-N-(3-methylpentan-2-yl)benzamide
CID 82833286
2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217601
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid (CID 82833378) is 2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid?
The InChIKey is NRIOKGMYWCIQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-2-6(12(18)19)5-16-11(17)7-3-8(13)10(15)9(14)4-7/h3-4,6H,2,5,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid?
2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid has a molecular weight of 305.16 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 82833378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).