2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid

C12H17N5O5 — CID 56691382

IUPAC2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid
SMILESCC/C(NCC(=O)NCC(=O)O)=C(/C#N)C(=O)NC(=O)NC
InChIInChI=1S/C12H17N5O5/c1-3-8(15-5-9(18)16-6-10(19)20)7(4-13)11(21)17-12(22)14-2/h15H,3,5-6H2,1-2H3,(H,16,18)(H,19,20)(H2,14,17,21,22)/b8-7+
InChIKeyUJSSOUWTRISXRQ-BQYQJAHWSA-N
MW311.30 g/mol
LogP-1.58
Rot. Bonds7

About 2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid

2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid (PubChem CID 56691382) has the molecular formula C12H17N5O5 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid
PubChem CID56691382
Molecular FormulaC12H17N5O5
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Name2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid
SMILESCC/C(NCC(=O)NCC(=O)O)=C(/C#N)C(=O)NC(=O)NC
InChIInChI=1S/C12H17N5O5/c1-3-8(15-5-9(18)16-6-10(19)20)7(4-13)11(21)17-12(22)14-2/h15H,3,5-6H2,1-2H3,(H,16,18)(H,19,20)(H2,14,17,21,22)/b8-7+
InChIKeyUJSSOUWTRISXRQ-BQYQJAHWSA-N
XLogP-1.58
TPSA160.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid (CID 56691382) is 2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid is CC/C(NCC(=O)NCC(=O)O)=C(/C#N)C(=O)NC(=O)NC.
What is the InChIKey of 2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid?
The InChIKey is UJSSOUWTRISXRQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H17N5O5/c1-3-8(15-5-9(18)16-6-10(19)20)7(4-13)11(21)17-12(22)14-2/h15H,3,5-6H2,1-2H3,(H,16,18)(H,19,20)(H2,14,17,21,22)/b8-7+.
What are the key properties of 2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid?
2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid has a molecular weight of 311.30 g/mol, XLogP of -1.58, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(E)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 56691382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).