4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid

C13H17ClN2O5 — CID 64895589

IUPAC4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid
SMILESCOc1cc(OC)c(NC(=O)C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O5/c1-20-10-6-11(21-2)9(5-7(10)14)16-13(19)8(15)3-4-12(17)18/h5-6,8H,3-4,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyIJFVFFJAPLFPIC-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.49
Rot. Bonds7

About 4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid

4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid (PubChem CID 64895589) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid
PubChem CID64895589
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid
SMILESCOc1cc(OC)c(NC(=O)C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O5/c1-20-10-6-11(21-2)9(5-7(10)14)16-13(19)8(15)3-4-12(17)18/h5-6,8H,3-4,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyIJFVFFJAPLFPIC-UHFFFAOYSA-N
XLogP1.49
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(4-chloro-2,5-dimethoxyphenyl)pentanamide
CID 107567961
2-amino-N-(4-chloro-2,5-dimethoxyphenyl)hexanamide
CID 60853463
2-amino-N-(4-chloro-2,5-dimethoxyphenyl)-3-methoxypropanamide
CID 81081918
(2S,3S)-2-amino-N-(5-chloro-2,4-dimethoxyphenyl)-3-methylpentanamide
CID 28515111
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
CID 64896803
3-amino-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 60836807
N-(5-chloro-2,4-dimethoxyphenyl)-2-(methylamino)propanamide
CID 62639099
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
2-(aminomethyl)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbutanamide
CID 65225475
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
CID 82867308

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid (CID 64895589) is 4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid is COc1cc(OC)c(NC(=O)C(N)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid?
The InChIKey is IJFVFFJAPLFPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-20-10-6-11(21-2)9(5-7(10)14)16-13(19)8(15)3-4-12(17)18/h5-6,8H,3-4,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid?
4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid has a molecular weight of 316.74 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-chloro-2,4-dimethoxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 64895589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).