4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid

C11H17N3O4 — CID 80541016

IUPAC4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)N1CCOC(C#N)C1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-8(10(15)16)2-3-13-11(17)14-4-5-18-9(6-12)7-14/h8-9H,2-5,7H2,1H3,(H,13,17)(H,15,16)
InChIKeyULQFBHGZDJXGJM-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.03
Rot. Bonds4

About 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid

4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 80541016) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid
PubChem CID80541016
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)N1CCOC(C#N)C1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-8(10(15)16)2-3-13-11(17)14-4-5-18-9(6-12)7-14/h8-9H,2-5,7H2,1H3,(H,13,17)(H,15,16)
InChIKeyULQFBHGZDJXGJM-UHFFFAOYSA-N
XLogP0.03
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic 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

2-cyano-N-propan-2-ylmorpholine-4-carboxamide
CID 78946088
(2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid
CID 79676734
3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid
CID 81070191
N-tert-butyl-2-cyanomorpholine-4-carboxamide
CID 79674612
5-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]-2-methylpentanoic acid
CID 104686844
4-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79671135
5-(2-cyanomorpholin-4-yl)-3-methyl-5-oxopentanoic acid
CID 79674093
4-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540824
4-(2-cyanopropanoyl)morpholine-2-carbonitrile
CID 78996355
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid
CID 80541126
4-[3-(methylamino)propanoyl]morpholine-2-carbonitrile
CID 79674939
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 114679498

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid (CID 80541016) is 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)N1CCOC(C#N)C1)C(=O)O.
What is the InChIKey of 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is ULQFBHGZDJXGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-8(10(15)16)2-3-13-11(17)14-4-5-18-9(6-12)7-14/h8-9H,2-5,7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid?
4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80541016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).