2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid

C10H10Cl2N2O3 — CID 91337072

IUPAC2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C10H10Cl2N2O3/c11-5-1-6(12)3-7(2-5)14-9(15)4-8(13)10(16)17/h1-3,8H,4,13H2,(H,14,15)(H,16,17)
InChIKeyRZDITRREFNTFND-UHFFFAOYSA-N
MW277.11 g/mol
LogP1.73
Rot. Bonds4

About 2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid

2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid (PubChem CID 91337072) has the molecular formula C10H10Cl2N2O3 and a molecular weight of 277.11 g/mol. Its IUPAC name is 2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid
PubChem CID91337072
Molecular FormulaC10H10Cl2N2O3
Molecular Weight277.11 g/mol
Exact Mass276.01
IUPAC Name2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C10H10Cl2N2O3/c11-5-1-6(12)3-7(2-5)14-9(15)4-8(13)10(16)17/h1-3,8H,4,13H2,(H,14,15)(H,16,17)
InChIKeyRZDITRREFNTFND-UHFFFAOYSA-N
XLogP1.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 81070502
4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18581192
2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
CID 3373131
N-(3,5-dichlorophenyl)-3-(ethylamino)butanamide
CID 62839661
5-(3,5-dichloroanilino)-3-(2,6-dichlorophenyl)-5-oxopentanoic acid
CID 3652661
(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716230
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
3-bromo-N-(3,5-dichlorophenyl)propanamide
CID 112698581
(2S)-2-amino-N-(3,5-dichlorophenyl)-4-phenylbutanamide
CID 104983740
2-[2-(3,5-dichloroanilino)-2-oxoethoxy]acetic acid
CID 2732298
N-(3,5-dichlorophenyl)-4-oxopentanamide
CID 11839705
2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid
CID 115180959

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid (CID 91337072) is 2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid is NC(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid?
The InChIKey is RZDITRREFNTFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O3/c11-5-1-6(12)3-7(2-5)14-9(15)4-8(13)10(16)17/h1-3,8H,4,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid?
2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid has a molecular weight of 277.11 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 91337072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).