3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid

C14H19N3O4 — CID 64894969

IUPAC3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C14H19N3O4/c15-12(9-13(18)19)14(20)16-10-1-3-11(4-2-10)17-5-7-21-8-6-17/h1-4,12H,5-9,15H2,(H,16,20)(H,18,19)
InChIKeyXZGSSOIYPHZDSX-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.26
Rot. Bonds5

About 3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid

3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid (PubChem CID 64894969) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
PubChem CID64894969
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C14H19N3O4/c15-12(9-13(18)19)14(20)16-10-1-3-11(4-2-10)17-5-7-21-8-6-17/h1-4,12H,5-9,15H2,(H,16,20)(H,18,19)
InChIKeyXZGSSOIYPHZDSX-UHFFFAOYSA-N
XLogP0.26
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 60638930
(2S,3S)-2-amino-3-methyl-N-(4-morpholin-4-ylphenyl)pentanamide
CID 58441866
2-amino-N-(4-pyrrolidin-1-ylphenyl)pentanamide
CID 43713003
(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 160716542
(3R)-3-amino-4-(4-morpholin-4-ylphenyl)butanoic acid
CID 131873298
2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 4798116
(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
CID 79022944
(2R)-2-acetamido-3-methyl-N-(4-morpholin-4-ylphenyl)butanamide
CID 41236080
(3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid
CID 100816087
ethyl N-[3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 42897624
1-(4-morpholin-4-ylphenyl)-3-propan-2-ylurea
CID 47173524
3-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 61252883

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid (CID 64894969) is 3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
The InChIKey is XZGSSOIYPHZDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-12(9-13(18)19)14(20)16-10-1-3-11(4-2-10)17-5-7-21-8-6-17/h1-4,12H,5-9,15H2,(H,16,20)(H,18,19).
What are the key properties of 3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64894969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).