(E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid

C10H15N3O5 — CID 112746698

IUPAC(E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid
SMILESNC(=O)C1COCCN1C(=O)NC/C=C/C(=O)O
InChIInChI=1S/C10H15N3O5/c11-9(16)7-6-18-5-4-13(7)10(17)12-3-1-2-8(14)15/h1-2,7H,3-6H2,(H2,11,16)(H,12,17)(H,14,15)/b2-1+
InChIKeyYMQQDYVXBWKNLC-OWOJBTEDSA-N
MW257.25 g/mol
LogP-1.48
Rot. Bonds4

About (E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid

(E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid (PubChem CID 112746698) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is (E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid
PubChem CID112746698
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name(E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid
SMILESNC(=O)C1COCCN1C(=O)NC/C=C/C(=O)O
InChIInChI=1S/C10H15N3O5/c11-9(16)7-6-18-5-4-13(7)10(17)12-3-1-2-8(14)15/h1-2,7H,3-6H2,(H2,11,16)(H,12,17)(H,14,15)/b2-1+
InChIKeyYMQQDYVXBWKNLC-OWOJBTEDSA-N
XLogP-1.48
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-carbamoylmorpholine-4-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 83095827
7-[(3-carbamoylmorpholine-4-carbonyl)amino]heptanoic acid
CID 83098739
6-[(3-carbamoylmorpholine-4-carbonyl)amino]hexanoic acid
CID 83096416
5-[[(3-carbamoylmorpholine-4-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 83098732
(2S)-5-amino-2-[(3-carbamoylmorpholine-4-carbonyl)amino]-5-oxopentanoic acid
CID 83098558
4-(3-amino-3-sulfanylidenepropanoyl)morpholine-3-carboxamide
CID 83101281
2-[(3-carbamoylmorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
CID 83095908
2-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]amino]acetic acid
CID 83103608
4-[2-(tert-butylamino)acetyl]morpholine-3-carboxamide
CID 83093209
3-N-ethylmorpholine-3,4-dicarboxamide
CID 83106248
4-(2-amino-2-ethylbutanoyl)morpholine-3-carboxamide
CID 83101952
2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid
CID 116537416

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid (CID 112746698) is (E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid is NC(=O)C1COCCN1C(=O)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid?
The InChIKey is YMQQDYVXBWKNLC-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H15N3O5/c11-9(16)7-6-18-5-4-13(7)10(17)12-3-1-2-8(14)15/h1-2,7H,3-6H2,(H2,11,16)(H,12,17)(H,14,15)/b2-1+.
What are the key properties of (E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid?
(E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid has a molecular weight of 257.25 g/mol, XLogP of -1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid is sourced from PubChem (CID 112746698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).