(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid

C13H17ClN2O3 — CID 122038165

IUPAC(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
SMILESCC(CC(=O)Nc1cccc(Cl)c1)N[C@H](C)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-8(15-9(2)13(18)19)6-12(17)16-11-5-3-4-10(14)7-11/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)(H,18,19)/t8?,9-/m1/s1
InChIKeyNYYDMWUMBIEXFO-YGPZHTELSA-N
MW284.74 g/mol
LogP2.12
Rot. Bonds6

About (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid

(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid (PubChem CID 122038165) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
PubChem CID122038165
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
SMILESCC(CC(=O)Nc1cccc(Cl)c1)N[C@H](C)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-8(15-9(2)13(18)19)6-12(17)16-11-5-3-4-10(14)7-11/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)(H,18,19)/t8?,9-/m1/s1
InChIKeyNYYDMWUMBIEXFO-YGPZHTELSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid with MolForge

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Related Compounds

2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid
CID 114244259
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid
CID 122127861
2-[2-(3-chloroanilino)-2-oxoethyl]pentanoic acid
CID 112517515
(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7166054
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931
4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 3379410
(2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 6936474
3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid
CID 66114783
N-[4-[[2-(3-chloroanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54809091
4-amino-N-(3-chlorophenyl)-3-methoxybutanamide;hydrochloride
CID 120586386
2-[[2-(3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467219

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid (CID 122038165) is (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid is CC(CC(=O)Nc1cccc(Cl)c1)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid?
The InChIKey is NYYDMWUMBIEXFO-YGPZHTELSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(15-9(2)13(18)19)6-12(17)16-11-5-3-4-10(14)7-11/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)(H,18,19)/t8?,9-/m1/s1.
What are the key properties of (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid?
(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid is sourced from PubChem (CID 122038165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).