(E)-2-(carbamoylamino)hex-2-enoic acid

C7H12N2O3 — CID 87351470

IUPAC(E)-2-(carbamoylamino)hex-2-enoic acid
SMILESCCC/C=C(/NC(N)=O)C(=O)O
InChIInChI=1S/C7H12N2O3/c1-2-3-4-5(6(10)11)9-7(8)12/h4H,2-3H2,1H3,(H,10,11)(H3,8,9,12)/b5-4+
InChIKeyDIIAVRABOQQMFQ-SNAWJCMRSA-N
MW172.18 g/mol
LogP0.42
Rot. Bonds4

About (E)-2-(carbamoylamino)hex-2-enoic acid

(E)-2-(carbamoylamino)hex-2-enoic acid (PubChem CID 87351470) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-2-(carbamoylamino)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(carbamoylamino)hex-2-enoic acid
PubChem CID87351470
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(E)-2-(carbamoylamino)hex-2-enoic acid
SMILESCCC/C=C(/NC(N)=O)C(=O)O
InChIInChI=1S/C7H12N2O3/c1-2-3-4-5(6(10)11)9-7(8)12/h4H,2-3H2,1H3,(H,10,11)(H3,8,9,12)/b5-4+
InChIKeyDIIAVRABOQQMFQ-SNAWJCMRSA-N
XLogP0.42
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbamoylurea;2-methylhex-2-ene
CID 174255335
(Z)-2-aminohex-2-enamide
CID 55284106
(Z)-2-aminohex-2-enamide;hydrochloride
CID 87933245
3-hydroxyhept-3-enoic acid
CID 173143432
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
2-methylhex-2-enamide;hydrochloride
CID 141109029
(Z)-2-aminohex-2-enamide;chloromethane
CID 126509379
[(E)-pent-2-en-2-yl]urea
CID 71773699
(E)-2-ethylhex-2-enamide
CID 87982228
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 6439703
(E)-5-methoxy-2-(methoxycarbonylamino)-5-oxopent-2-enoic acid
CID 177497317
2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid
CID 54023373

Frequently Asked Questions

What is the IUPAC name of (E)-2-(carbamoylamino)hex-2-enoic acid?
The IUPAC name of (E)-2-(carbamoylamino)hex-2-enoic acid (CID 87351470) is (E)-2-(carbamoylamino)hex-2-enoic acid.
What is the SMILES notation for (E)-2-(carbamoylamino)hex-2-enoic acid?
The canonical SMILES for (E)-2-(carbamoylamino)hex-2-enoic acid is CCC/C=C(/NC(N)=O)C(=O)O.
What is the InChIKey of (E)-2-(carbamoylamino)hex-2-enoic acid?
The InChIKey is DIIAVRABOQQMFQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-2-3-4-5(6(10)11)9-7(8)12/h4H,2-3H2,1H3,(H,10,11)(H3,8,9,12)/b5-4+.
What are the key properties of (E)-2-(carbamoylamino)hex-2-enoic acid?
(E)-2-(carbamoylamino)hex-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(carbamoylamino)hex-2-enoic acid is sourced from PubChem (CID 87351470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).