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

C10H10Cl2N2O3 — CID 64897220

IUPAC3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl2N2O3/c11-5-2-1-3-7(9(5)12)14-10(17)6(13)4-8(15)16/h1-3,6H,4,13H2,(H,14,17)(H,15,16)
InChIKeyPTEWQPNBEWTQDL-UHFFFAOYSA-N
MW277.11 g/mol
LogP1.73
Rot. Bonds4

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

3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid (PubChem CID 64897220) has the molecular formula C10H10Cl2N2O3 and a molecular weight of 277.11 g/mol. Its IUPAC name is 3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid
PubChem CID64897220
Molecular FormulaC10H10Cl2N2O3
Molecular Weight277.11 g/mol
Exact Mass276.01
IUPAC Name3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl2N2O3/c11-5-2-1-3-7(9(5)12)14-10(17)6(13)4-8(15)16/h1-3,6H,4,13H2,(H,14,17)(H,15,16)
InChIKeyPTEWQPNBEWTQDL-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

(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 70293663
3-[(2,3-dichlorophenyl)carbamoylamino]butanoic acid
CID 61200387
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628
3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid
CID 64897235
3-amino-N-(2,3-dichlorophenyl)-2-methylpropanamide
CID 62669970
2-[(2,3-dichlorophenyl)carbamoylamino]acetic acid
CID 28508177
(2R)-N-(2,3-dichlorophenyl)-2-phenylpropanamide
CID 97038158
N-(2,3-dichlorophenyl)-3-phenyl-2-sulfanylpropanamide
CID 107021867
3-amino-4-[2-(methoxymethyl)anilino]-4-oxobutanoic acid
CID 64896269
3-[[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119912127
1-(2-chlorophenyl)-3-(2,3-dichlorophenyl)urea
CID 5174981
2-amino-N-(2-chlorophenyl)-4-phenylbutanamide
CID 114924914

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid (CID 64897220) is 3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid?
The InChIKey is PTEWQPNBEWTQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O3/c11-5-2-1-3-7(9(5)12)14-10(17)6(13)4-8(15)16/h1-3,6H,4,13H2,(H,14,17)(H,15,16).
What are the key properties of 3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid?
3-amino-4-(2,3-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 3-amino-4-(2,3-dichloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64897220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).