3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid

C12H13ClN2O5 — CID 64894572

IUPAC3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O5/c13-7-1-3-8(4-2-7)15(6-11(18)19)12(20)9(14)5-10(16)17/h1-4,9H,5-6,14H2,(H,16,17)(H,18,19)
InChIKeyAYXFPUILOWGDLN-UHFFFAOYSA-N
MW300.70 g/mol
LogP0.56
Rot. Bonds6

About 3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid

3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid (PubChem CID 64894572) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
PubChem CID64894572
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O5/c13-7-1-3-8(4-2-7)15(6-11(18)19)12(20)9(14)5-10(16)17/h1-4,9H,5-6,14H2,(H,16,17)(H,18,19)
InChIKeyAYXFPUILOWGDLN-UHFFFAOYSA-N
XLogP0.56
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(2-aminobutanoyl)-4-methylanilino]acetic acid
CID 61161641
(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
CID 174511333
3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid
CID 61189187
2-[4-chloro-N-(2,2-difluoroethylcarbamoyl)anilino]acetic acid
CID 115408035
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid
CID 61162256
4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid
CID 59823925
2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
CID 15615026
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-4-chloroanilino)acetic acid
CID 65269874
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
3-amino-4-(4-chloro-N-methylanilino)butanoic acid
CID 115241545

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid (CID 64894572) is 3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid?
The InChIKey is AYXFPUILOWGDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c13-7-1-3-8(4-2-7)15(6-11(18)19)12(20)9(14)5-10(16)17/h1-4,9H,5-6,14H2,(H,16,17)(H,18,19).
What are the key properties of 3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid?
3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid has a molecular weight of 300.70 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid is sourced from PubChem (CID 64894572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).