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

C13H17ClN2O4 — CID 119225123

IUPAC2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid
SMILESCOc1ccc(Cl)cc1NCCC(=O)NC(C)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8(13(18)19)16-12(17)5-6-15-10-7-9(14)3-4-11(10)20-2/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBNKZLRFAGNDVJC-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.74
Rot. Bonds7

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

2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid (PubChem CID 119225123) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid
PubChem CID119225123
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid
SMILESCOc1ccc(Cl)cc1NCCC(=O)NC(C)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8(13(18)19)16-12(17)5-6-15-10-7-9(14)3-4-11(10)20-2/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBNKZLRFAGNDVJC-UHFFFAOYSA-N
XLogP1.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid
CID 119220785
(2R)-2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoic acid
CID 119367488
3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide
CID 56684594
3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide
CID 95286071
2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid
CID 119208863
2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid
CID 119187451
3-(5-chloro-2-methoxyanilino)-N-[2-(methylamino)propyl]propanamide
CID 120827355
3-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 109038111
N-(2-aminoethyl)-3-(5-chloro-2-methoxyanilino)propanamide;dihydrochloride
CID 119385515
N-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 47877577
ethyl 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoate
CID 60599259
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(5-chloro-2-methoxyanilino)propanoate
CID 56806924

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid?
The IUPAC name of 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid (CID 119225123) is 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid is COc1ccc(Cl)cc1NCCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid?
The InChIKey is BNKZLRFAGNDVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8(13(18)19)16-12(17)5-6-15-10-7-9(14)3-4-11(10)20-2/h3-4,7-8,15H,5-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid?
2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.74, 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]propanoic acid is sourced from PubChem (CID 119225123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).