2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid

C16H24N2O4 — CID 146552416

IUPAC2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid
SMILESNC(CCCCNC(=O)OCC1CC2C=CC23CC13)C(=O)O
InChIInChI=1S/C16H24N2O4/c17-13(14(19)20)3-1-2-6-18-15(21)22-9-10-7-11-4-5-16(11)8-12(10)16/h4-5,10-13H,1-3,6-9,17H2,(H,18,21)(H,19,20)
InChIKeyIPSGAQHXNUTTLR-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.51
Rot. Bonds8

About 2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid

2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid (PubChem CID 146552416) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid
PubChem CID146552416
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid
SMILESNC(CCCCNC(=O)OCC1CC2C=CC23CC13)C(=O)O
InChIInChI=1S/C16H24N2O4/c17-13(14(19)20)3-1-2-6-18-15(21)22-9-10-7-11-4-5-16(11)8-12(10)16/h4-5,10-13H,1-3,6-9,17H2,(H,18,21)(H,19,20)
InChIKeyIPSGAQHXNUTTLR-UHFFFAOYSA-N
XLogP1.51
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid (CID 146552416) is 2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid is NC(CCCCNC(=O)OCC1CC2C=CC23CC13)C(=O)O.
What is the InChIKey of 2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid?
The InChIKey is IPSGAQHXNUTTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c17-13(14(19)20)3-1-2-6-18-15(21)22-9-10-7-11-4-5-16(11)8-12(10)16/h4-5,10-13H,1-3,6-9,17H2,(H,18,21)(H,19,20).
What are the key properties of 2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid?
2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-tricyclo[4.2.0.01,3]oct-7-enylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 146552416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).