2-[2-(methylamino)pent-4-enoylamino]acetic acid

C8H14N2O3 — CID 58637795

IUPAC2-[2-(methylamino)pent-4-enoylamino]acetic acid
SMILESC=CCC(NC)C(=O)NCC(=O)O
InChIInChI=1S/C8H14N2O3/c1-3-4-6(9-2)8(13)10-5-7(11)12/h3,6,9H,1,4-5H2,2H3,(H,10,13)(H,11,12)
InChIKeyYSQWOBQNNKEKAV-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.65
Rot. Bonds6

About 2-[2-(methylamino)pent-4-enoylamino]acetic acid

2-[2-(methylamino)pent-4-enoylamino]acetic acid (PubChem CID 58637795) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[2-(methylamino)pent-4-enoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(methylamino)pent-4-enoylamino]acetic acid
PubChem CID58637795
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name2-[2-(methylamino)pent-4-enoylamino]acetic acid
SMILESC=CCC(NC)C(=O)NCC(=O)O
InChIInChI=1S/C8H14N2O3/c1-3-4-6(9-2)8(13)10-5-7(11)12/h3,6,9H,1,4-5H2,2H3,(H,10,13)(H,11,12)
InChIKeyYSQWOBQNNKEKAV-UHFFFAOYSA-N
XLogP-0.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)pent-4-enoylamino]acetic acid?
The IUPAC name of 2-[2-(methylamino)pent-4-enoylamino]acetic acid (CID 58637795) is 2-[2-(methylamino)pent-4-enoylamino]acetic acid.
What is the SMILES notation for 2-[2-(methylamino)pent-4-enoylamino]acetic acid?
The canonical SMILES for 2-[2-(methylamino)pent-4-enoylamino]acetic acid is C=CCC(NC)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-(methylamino)pent-4-enoylamino]acetic acid?
The InChIKey is YSQWOBQNNKEKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-3-4-6(9-2)8(13)10-5-7(11)12/h3,6,9H,1,4-5H2,2H3,(H,10,13)(H,11,12).
What are the key properties of 2-[2-(methylamino)pent-4-enoylamino]acetic acid?
2-[2-(methylamino)pent-4-enoylamino]acetic acid has a molecular weight of 186.21 g/mol, XLogP of -0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)pent-4-enoylamino]acetic acid is sourced from PubChem (CID 58637795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).