2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C14H25NO4 — CID 87368772

IUPAC2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESC=CCCCCCN(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-5-6-7-8-9-10-15(11-12(16)17)13(18)19-14(2,3)4/h5H,1,6-11H2,2-4H3,(H,16,17)
InChIKeyRLMGRHLHQOXIGB-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.05
Rot. Bonds8

About 2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 87368772) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID87368772
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESC=CCCCCCN(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-5-6-7-8-9-10-15(11-12(16)17)13(18)19-14(2,3)4/h5H,1,6-11H2,2-4H3,(H,16,17)
InChIKeyRLMGRHLHQOXIGB-UHFFFAOYSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 87368772) is 2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is C=CCCCCCN(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is RLMGRHLHQOXIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-6-7-8-9-10-15(11-12(16)17)13(18)19-14(2,3)4/h5H,1,6-11H2,2-4H3,(H,16,17).
What are the key properties of 2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 271.36 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hept-6-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 87368772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).