2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid

C20H31N3O4 — CID 18580971

IUPAC2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1ccc(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C20H31N3O4/c1-15(2)16-4-6-17(7-5-16)22-19(24)14-18(20(25)26)21-8-3-9-23-10-12-27-13-11-23/h4-7,15,18,21H,3,8-14H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyGKXQDNSRQUZKSX-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.90
Rot. Bonds10

About 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid

2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid (PubChem CID 18580971) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
PubChem CID18580971
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1ccc(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C20H31N3O4/c1-15(2)16-4-6-17(7-5-16)22-19(24)14-18(20(25)26)21-8-3-9-23-10-12-27-13-11-23/h4-7,15,18,21H,3,8-14H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyGKXQDNSRQUZKSX-UHFFFAOYSA-N
XLogP1.90
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic 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

(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 7422020
4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803523
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
CID 7422237
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
3-(2-morpholin-4-ylethylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 109016776
(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 1277380
3-morpholin-4-yl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43205019
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
The IUPAC name of 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid (CID 18580971) is 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid is CC(C)c1ccc(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)cc1.
What is the InChIKey of 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
The InChIKey is GKXQDNSRQUZKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-15(2)16-4-6-17(7-5-16)22-19(24)14-18(20(25)26)21-8-3-9-23-10-12-27-13-11-23/h4-7,15,18,21H,3,8-14H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid?
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid has a molecular weight of 377.49 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 18580971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).