2-[[(E)-hept-3-enoyl]amino]acetic acid

C9H15NO3 — CID 131802909

IUPAC2-[[(E)-hept-3-enoyl]amino]acetic acid
SMILESCCC/C=C/CC(=O)NCC(=O)O
InChIInChI=1S/C9H15NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h4-5H,2-3,6-7H2,1H3,(H,10,11)(H,12,13)/b5-4+
InChIKeyVCELCMWDUMJSBS-SNAWJCMRSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds6

About 2-[[(E)-hept-3-enoyl]amino]acetic acid

2-[[(E)-hept-3-enoyl]amino]acetic acid (PubChem CID 131802909) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-[[(E)-hept-3-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-hept-3-enoyl]amino]acetic acid
PubChem CID131802909
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-[[(E)-hept-3-enoyl]amino]acetic acid
SMILESCCC/C=C/CC(=O)NCC(=O)O
InChIInChI=1S/C9H15NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h4-5H,2-3,6-7H2,1H3,(H,10,11)(H,12,13)/b5-4+
InChIKeyVCELCMWDUMJSBS-SNAWJCMRSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[(E)-hept-3-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-hept-3-enoyl]amino]acetic acid (CID 131802909) is 2-[[(E)-hept-3-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-hept-3-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-hept-3-enoyl]amino]acetic acid is CCC/C=C/CC(=O)NCC(=O)O.
What is the InChIKey of 2-[[(E)-hept-3-enoyl]amino]acetic acid?
The InChIKey is VCELCMWDUMJSBS-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h4-5H,2-3,6-7H2,1H3,(H,10,11)(H,12,13)/b5-4+.
What are the key properties of 2-[[(E)-hept-3-enoyl]amino]acetic acid?
2-[[(E)-hept-3-enoyl]amino]acetic acid has a molecular weight of 185.22 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-hept-3-enoyl]amino]acetic acid is sourced from PubChem (CID 131802909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).