(2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid

C13H24N2O3 — CID 12968579

IUPAC(2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-10(2)11(12(16)17)14-13(18)15-8-6-4-5-7-9-15/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyXBQGFBDNJGXQDR-DTIOYNMSSA-N
MW256.35 g/mol
LogP2.07
Rot. Bonds4

About (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid

(2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid (PubChem CID 12968579) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid
PubChem CID12968579
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-10(2)11(12(16)17)14-13(18)15-8-6-4-5-7-9-15/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyXBQGFBDNJGXQDR-DTIOYNMSSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid (CID 12968579) is (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid?
The InChIKey is XBQGFBDNJGXQDR-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-10(2)11(12(16)17)14-13(18)15-8-6-4-5-7-9-15/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid?
(2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 12968579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).