7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C12H24N2O4 — CID 20636802

IUPAC7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCCCN)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)7-5-4-6-8-13/h9H,4-8,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyNTXXFCGREVWJGJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.48
Rot. Bonds7

About 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 20636802) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID20636802
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCCCN)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)7-5-4-6-8-13/h9H,4-8,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyNTXXFCGREVWJGJ-UHFFFAOYSA-N
XLogP1.48
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 20636802) is 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC(C)(C)OC(=O)NC(CCCCCN)C(=O)O.
What is the InChIKey of 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is NTXXFCGREVWJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)7-5-4-6-8-13/h9H,4-8,13H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 20636802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).