(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid

C15H22ClN3O3 — CID 7591759

IUPAC(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
SMILESCNCCCN[C@H](CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H22ClN3O3/c1-10-4-5-11(8-12(10)16)19-14(20)9-13(15(21)22)18-7-3-6-17-2/h4-5,8,13,17-18H,3,6-7,9H2,1-2H3,(H,19,20)(H,21,22)/t13-/m1/s1
InChIKeyGQCACLHMRMEUCP-CYBMUJFWSA-N
MW327.81 g/mol
LogP1.63
Rot. Bonds9

About (2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid

(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid (PubChem CID 7591759) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is (2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
PubChem CID7591759
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
SMILESCNCCCN[C@H](CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H22ClN3O3/c1-10-4-5-11(8-12(10)16)19-14(20)9-13(15(21)22)18-7-3-6-17-2/h4-5,8,13,17-18H,3,6-7,9H2,1-2H3,(H,19,20)(H,21,22)/t13-/m1/s1
InChIKeyGQCACLHMRMEUCP-CYBMUJFWSA-N
XLogP1.63
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194812
4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18858300
2-[[4-(3-chloro-4-methylanilino)-4-oxobutan-2-yl]amino]pentanoic acid
CID 122039857
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
N-(3-chloro-4-methylphenyl)-3-(ethylamino)butanamide
CID 60663237
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid (CID 7591759) is (2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid is CNCCCN[C@H](CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The InChIKey is GQCACLHMRMEUCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-10-4-5-11(8-12(10)16)19-14(20)9-13(15(21)22)18-7-3-6-17-2/h4-5,8,13,17-18H,3,6-7,9H2,1-2H3,(H,19,20)(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid has a molecular weight of 327.81 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7591759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).