(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid

C12H16ClN3O3 — CID 7590969

IUPAC(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
SMILESNCCN[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H16ClN3O3/c13-8-1-3-9(4-2-8)16-11(17)7-10(12(18)19)15-6-5-14/h1-4,10,15H,5-7,14H2,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyABSUZTLWLVJRGI-SNVBAGLBSA-N
MW285.73 g/mol
LogP0.67
Rot. Bonds7

About (2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid

(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid (PubChem CID 7590969) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is (2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
PubChem CID7590969
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
SMILESNCCN[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H16ClN3O3/c13-8-1-3-9(4-2-8)16-11(17)7-10(12(18)19)15-6-5-14/h1-4,10,15H,5-7,14H2,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyABSUZTLWLVJRGI-SNVBAGLBSA-N
XLogP0.67
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
CID 7166042
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
(2R)-2-(3-aminopropylamino)-4-[4-(dimethylamino)anilino]-4-oxobutanoic acid
CID 7591289
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603
4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18581192
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
CID 27331834
2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
CID 16807005
4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid (CID 7590969) is (2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid is NCCN[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid?
The InChIKey is ABSUZTLWLVJRGI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c13-8-1-3-9(4-2-8)16-11(17)7-10(12(18)19)15-6-5-14/h1-4,10,15H,5-7,14H2,(H,16,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid?
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid has a molecular weight of 285.73 g/mol, XLogP of 0.67, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7590969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).