2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid

C14H19ClN2O4 — CID 119187451

IUPAC2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid
SMILESCOc1ccc(Cl)cc1NCCC(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-14(2,13(19)20)17-12(18)6-7-16-10-8-9(15)4-5-11(10)21-3/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOHKSZVHLSRPBLQ-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.13
Rot. Bonds7

About 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid

2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid (PubChem CID 119187451) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid
PubChem CID119187451
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid
SMILESCOc1ccc(Cl)cc1NCCC(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-14(2,13(19)20)17-12(18)6-7-16-10-8-9(15)4-5-11(10)21-3/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOHKSZVHLSRPBLQ-UHFFFAOYSA-N
XLogP2.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-3-(5-chloro-2-methoxyanilino)propanamide
CID 119525101
3-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 109038111
2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid
CID 119225123
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
N-(2-aminoethyl)-3-(5-chloro-2-methoxyanilino)propanamide;dihydrochloride
CID 119385515
3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid
CID 119220785
N-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 47877577
N-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038439
3-(5-chloro-2-methoxyanilino)-N-(2-methylphenyl)propanamide
CID 47824653
3-(5-chloro-2-methoxyanilino)-N-(2,6-difluorophenyl)propanamide
CID 109039179
3-(5-chloro-2-methoxyanilino)-N-(1-methylpyrazol-3-yl)propanamide
CID 51096653
N-(2,5-dichlorophenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 109040075

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid (CID 119187451) is 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid is COc1ccc(Cl)cc1NCCC(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid?
The InChIKey is OHKSZVHLSRPBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,13(19)20)17-12(18)6-7-16-10-8-9(15)4-5-11(10)21-3/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid?
2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119187451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).