4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid

C8H15N3O3 — CID 103262424

IUPAC4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCCNC(N)=O
InChIInChI=1S/C8H15N3O3/c1-6(4-7(12)13)5-10-2-3-11-8(9)14/h4,10H,2-3,5H2,1H3,(H,12,13)(H3,9,11,14)
InChIKeyRDQWGDMIJOIQFS-UHFFFAOYSA-N
MW201.23 g/mol
LogP-0.72
Rot. Bonds6

About 4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid

4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid (PubChem CID 103262424) has the molecular formula C8H15N3O3 and a molecular weight of 201.23 g/mol. Its IUPAC name is 4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid
PubChem CID103262424
Molecular FormulaC8H15N3O3
Molecular Weight201.23 g/mol
Exact Mass201.11
IUPAC Name4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCCNC(N)=O
InChIInChI=1S/C8H15N3O3/c1-6(4-7(12)13)5-10-2-3-11-8(9)14/h4,10H,2-3,5H2,1H3,(H,12,13)(H3,9,11,14)
InChIKeyRDQWGDMIJOIQFS-UHFFFAOYSA-N
XLogP-0.72
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(cyclopropanecarbonylamino)ethylamino]-3-methylbut-2-enoic acid
CID 103265508
(Z)-4-(but-3-enylamino)-3-methylbut-2-enoic acid
CID 103266314
(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106429888
4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
CID 106248300
3-methyl-4-[2-(3-methylbutoxy)ethylamino]but-2-enoic acid
CID 103246877
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
CID 103251702
(E)-3-methylpent-2-enoic acid
CID 5473433
2-[2-(2-aminoethylamino)ethylamino]ethylurea
CID 175595434
2-[2-(carbamoylamino)ethylamino]-N-(3-methylbutan-2-yl)acetamide
CID 83113955
3-methyl-4-[(2-methyl-2-methylsulfanylpropyl)amino]but-2-enoic acid
CID 103265343
4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324

Frequently Asked Questions

What is the IUPAC name of 4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid (CID 103262424) is 4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNCCNC(N)=O.
What is the InChIKey of 4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid?
The InChIKey is RDQWGDMIJOIQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3/c1-6(4-7(12)13)5-10-2-3-11-8(9)14/h4,10H,2-3,5H2,1H3,(H,12,13)(H3,9,11,14).
What are the key properties of 4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid?
4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid has a molecular weight of 201.23 g/mol, XLogP of -0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(carbamoylamino)ethylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103262424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).