2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid

C14H19ClN2O4 — CID 43468596

IUPAC2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(NC(=O)CNC(C(=O)O)C(C)C)cc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-8(2)13(14(19)20)16-7-12(18)17-9-4-5-11(21-3)10(15)6-9/h4-6,8,13,16H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQNAFVLGGJVKSBX-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.99
Rot. Bonds7

About 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid

2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid (PubChem CID 43468596) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
PubChem CID43468596
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(NC(=O)CNC(C(=O)O)C(C)C)cc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-8(2)13(14(19)20)16-7-12(18)17-9-4-5-11(21-3)10(15)6-9/h4-6,8,13,16H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQNAFVLGGJVKSBX-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
CID 83194842
N-(3-chloro-4-methoxyphenyl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131635
N-(3-chloro-4-methoxyphenyl)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 9306824
N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 108993256
(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963168
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109008835
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3-chloro-4-methoxyphenyl)-2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetamide
CID 60524145
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-phenylacetamide
CID 9468421
(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194812

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid (CID 43468596) is 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid is COc1ccc(NC(=O)CNC(C(=O)O)C(C)C)cc1Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
The InChIKey is QNAFVLGGJVKSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-8(2)13(14(19)20)16-7-12(18)17-9-4-5-11(21-3)10(15)6-9/h4-6,8,13,16H,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid has a molecular weight of 314.77 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43468596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).