2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid

C13H21N3O5 — CID 83104278

IUPAC2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)N1CCOCC1C(=O)NCC)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-3-5-9(12(18)19)15-13(20)16-6-7-21-8-10(16)11(17)14-4-2/h3,9-10H,1,4-8H2,2H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyVNVVNQLZOAGKPR-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.44
Rot. Bonds6

About 2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid

2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid (PubChem CID 83104278) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid
PubChem CID83104278
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)N1CCOCC1C(=O)NCC)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-3-5-9(12(18)19)15-13(20)16-6-7-21-8-10(16)11(17)14-4-2/h3,9-10H,1,4-8H2,2H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyVNVVNQLZOAGKPR-UHFFFAOYSA-N
XLogP-0.44
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]butanoic acid
CID 83103752
3-N-ethyl-4-N-propan-2-ylmorpholine-3,4-dicarboxamide
CID 116657396
(2S)-3-hydroxy-2-[[3-(propylcarbamoyl)morpholine-4-carbonyl]amino]propanoic acid
CID 83104546
(2S)-2-[[3-(methylcarbamoyl)morpholine-4-carbonyl]amino]butanoic acid
CID 83103899
(2R)-2-[[3-(propan-2-ylcarbamoyl)morpholine-4-carbonyl]amino]butanoic acid
CID 83104584
2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]acetic acid
CID 83103608
4-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]-2-hydroxybutanoic acid
CID 107840814
3-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]-2-methoxypropanoic acid
CID 106110427
(2S)-2-[[3-(methylcarbamoyl)morpholine-4-carbonyl]amino]hexanoic acid
CID 107146454
3-N-ethylmorpholine-3,4-dicarboxamide
CID 83106248
4-N-cyclopentyl-3-N-ethylmorpholine-3,4-dicarboxamide
CID 116657394
methyl 3-(ethylcarbamoyl)morpholine-4-carboxylate
CID 116657408

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid?
The IUPAC name of 2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid (CID 83104278) is 2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid.
What is the SMILES notation for 2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid?
The canonical SMILES for 2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid is C=CCC(NC(=O)N1CCOCC1C(=O)NCC)C(=O)O.
What is the InChIKey of 2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid?
The InChIKey is VNVVNQLZOAGKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-3-5-9(12(18)19)15-13(20)16-6-7-21-8-10(16)11(17)14-4-2/h3,9-10H,1,4-8H2,2H3,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid?
2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid has a molecular weight of 299.33 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]pent-4-enoic acid is sourced from PubChem (CID 83104278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).