2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid

C17H25ClN2O3 — CID 122127861

IUPAC2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(C)CC(=O)Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C17H25ClN2O3/c1-11(2)7-13(17(22)23)10-19-12(3)8-16(21)20-15-6-4-5-14(18)9-15/h4-6,9,11-13,19H,7-8,10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyXQDOJMQTQXJGNF-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.39
Rot. Bonds9

About 2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid

2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid (PubChem CID 122127861) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid
PubChem CID122127861
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(C)CC(=O)Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C17H25ClN2O3/c1-11(2)7-13(17(22)23)10-19-12(3)8-16(21)20-15-6-4-5-14(18)9-15/h4-6,9,11-13,19H,7-8,10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyXQDOJMQTQXJGNF-UHFFFAOYSA-N
XLogP3.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
CID 122038165
2-[2-(3-chloroanilino)-2-oxoethyl]pentanoic acid
CID 112517515
methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate
CID 60692670
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid
CID 122127902
(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7166054
N-[4-[[2-(3-chloroanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54809091
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
3-(2-methylbutylamino)-N-phenylbutanamide
CID 114244260
4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 3379410
(2S)-4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 6936474
N-(3-chlorophenyl)-2-(hexan-2-ylamino)acetamide
CID 62199666

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid (CID 122127861) is 2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(C)CC(=O)Nc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is XQDOJMQTQXJGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-11(2)7-13(17(22)23)10-19-12(3)8-16(21)20-15-6-4-5-14(18)9-15/h4-6,9,11-13,19H,7-8,10H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid?
2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 340.85 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).