(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid

C17H25N3O4 — CID 1277380

IUPAC(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)C[C@@H](NCCN2CCOCC2)C(=O)O)c1
InChIInChI=1S/C17H25N3O4/c1-13-3-2-4-14(11-13)19-16(21)12-15(17(22)23)18-5-6-20-7-9-24-10-8-20/h2-4,11,15,18H,5-10,12H2,1H3,(H,19,21)(H,22,23)/t15-/m1/s1
InChIKeyYHLZSBWEEKYKLP-OAHLLOKOSA-N
MW335.40 g/mol
LogP0.70
Rot. Bonds8

About (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid

(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid (PubChem CID 1277380) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
PubChem CID1277380
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)C[C@@H](NCCN2CCOCC2)C(=O)O)c1
InChIInChI=1S/C17H25N3O4/c1-13-3-2-4-14(11-13)19-16(21)12-15(17(22)23)18-5-6-20-7-9-24-10-8-20/h2-4,11,15,18H,5-10,12H2,1H3,(H,19,21)(H,22,23)/t15-/m1/s1
InChIKeyYHLZSBWEEKYKLP-OAHLLOKOSA-N
XLogP0.70
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231
(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
CID 7422237
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
(2R)-4-(4-methylphenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 683168
(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 7422020
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
(2R)-4-(3-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 7165978
4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803523
6-N-(3-methylphenyl)-2-N-(2-morpholin-4-ylethyl)pyridine-2,6-dicarboxamide
CID 109096463
(3-methylphenyl)-(2-morpholin-4-ylethylamino)methanol
CID 143243861

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid (CID 1277380) is (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid is Cc1cccc(NC(=O)C[C@@H](NCCN2CCOCC2)C(=O)O)c1.
What is the InChIKey of (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The InChIKey is YHLZSBWEEKYKLP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-13-3-2-4-14(11-13)19-16(21)12-15(17(22)23)18-5-6-20-7-9-24-10-8-20/h2-4,11,15,18H,5-10,12H2,1H3,(H,19,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid has a molecular weight of 335.40 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 1277380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).