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

C14H19ClN2O4 — CID 119220785

IUPAC3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid
SMILESCOc1ccc(Cl)cc1NCCC(=O)NC(C)CC(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-9(7-14(19)20)17-13(18)5-6-16-11-8-10(15)3-4-12(11)21-2/h3-4,8-9,16H,5-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDGHKSCJYTFIVAI-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.13
Rot. Bonds8

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

3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid (PubChem CID 119220785) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid
PubChem CID119220785
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid
SMILESCOc1ccc(Cl)cc1NCCC(=O)NC(C)CC(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-9(7-14(19)20)17-13(18)5-6-16-11-8-10(15)3-4-12(11)21-2/h3-4,8-9,16H,5-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDGHKSCJYTFIVAI-UHFFFAOYSA-N
XLogP2.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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

2-[3-(5-chloro-2-methoxyanilino)propanoylamino]propanoic acid
CID 119225123
3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide
CID 56684594
N-butan-2-yl-2-(5-chloro-2-methoxyanilino)acetamide
CID 43179785
3-(5-chloro-2-methoxyanilino)-N-[2-(methylamino)propyl]propanamide
CID 120827355
(2R)-2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoic acid
CID 119367488
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
ethyl 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]-3-phenylpropanoate
CID 60599259
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid?
The IUPAC name of 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid (CID 119220785) is 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid is COc1ccc(Cl)cc1NCCC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid?
The InChIKey is DGHKSCJYTFIVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-9(7-14(19)20)17-13(18)5-6-16-11-8-10(15)3-4-12(11)21-2/h3-4,8-9,16H,5-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid?
3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid is sourced from PubChem (CID 119220785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).