(E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid

C9H16N2O2 — CID 142948012

IUPAC(E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid
SMILESCCCC/C(=N\C)N/C=C/C(=O)O
InChIInChI=1S/C9H16N2O2/c1-3-4-5-8(10-2)11-7-6-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/b7-6+
InChIKeyGYKIRPNXEDERDL-VOTSOKGWSA-N
MW184.24 g/mol
LogP1.39
Rot. Bonds5

About (E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid

(E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid (PubChem CID 142948012) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid
PubChem CID142948012
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid
SMILESCCCC/C(=N\C)N/C=C/C(=O)O
InChIInChI=1S/C9H16N2O2/c1-3-4-5-8(10-2)11-7-6-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/b7-6+
InChIKeyGYKIRPNXEDERDL-VOTSOKGWSA-N
XLogP1.39
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(carboxyamino)prop-2-enoic acid
CID 71398127
3-(pentylamino)prop-2-enoic acid
CID 87260635
but-2-enedioic acid;undecane
CID 157202832
but-2-enoic acid;tetracosane
CID 159276528
3-(ethylamino)prop-2-enoic acid
CID 87091440
5-oxodec-2-enoic acid
CID 85427475
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
N-[(E)-prop-1-enyl]pentanamide
CID 121306108
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
acetic acid;pentanoic acid
CID 87061456

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid (CID 142948012) is (E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid is CCCC/C(=N\C)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid?
The InChIKey is GYKIRPNXEDERDL-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-3-4-5-8(10-2)11-7-6-9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)/b7-6+.
What are the key properties of (E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid?
(E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid has a molecular weight of 184.24 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(C-butyl-N-methylcarbonimidoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 142948012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).