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

C16H24ClN3O3 — CID 7166310

IUPAC(2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)C[C@@H](NCCCN(C)C)C(=O)O
InChIInChI=1S/C16H24ClN3O3/c1-11-12(17)6-4-7-13(11)19-15(21)10-14(16(22)23)18-8-5-9-20(2)3/h4,6-7,14,18H,5,8-10H2,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyVCSDJDSRBLFIPF-CQSZACIVSA-N
MW341.84 g/mol
LogP1.97
Rot. Bonds9

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

(2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid (PubChem CID 7166310) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
PubChem CID7166310
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name(2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)C[C@@H](NCCCN(C)C)C(=O)O
InChIInChI=1S/C16H24ClN3O3/c1-11-12(17)6-4-7-13(11)19-15(21)10-14(16(22)23)18-8-5-9-20(2)3/h4,6-7,14,18H,5,8-10H2,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyVCSDJDSRBLFIPF-CQSZACIVSA-N
XLogP1.97
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 51.97
H-Bond Donors ≤ 53
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-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7166308
(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591713
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231
(2R)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591707
4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 3372986
(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7591987
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
CID 16807005
2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 4752855
3-N-(3-chloro-2-methylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109053440
(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 40567011

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid (CID 7166310) is (2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid is Cc1c(Cl)cccc1NC(=O)C[C@@H](NCCCN(C)C)C(=O)O.
What is the InChIKey of (2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid?
The InChIKey is VCSDJDSRBLFIPF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-11-12(17)6-4-7-13(11)19-15(21)10-14(16(22)23)18-8-5-9-20(2)3/h4,6-7,14,18H,5,8-10H2,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid?
(2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid has a molecular weight of 341.84 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7166310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).