(2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid

C14H26N2O4 — CID 169080270

IUPAC(2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
SMILESCC(C)(C)CC[C@H](NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-14(2,3)6-5-11(12(17)18)15-13(19)16-7-4-9-20-10-8-16/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyVKEYTEQSODGEFB-NSHDSACASA-N
MW286.37 g/mol
LogP1.70
Rot. Bonds4

About (2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid

(2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid (PubChem CID 169080270) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
PubChem CID169080270
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
SMILESCC(C)(C)CC[C@H](NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-14(2,3)6-5-11(12(17)18)15-13(19)16-7-4-9-20-10-8-16/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyVKEYTEQSODGEFB-NSHDSACASA-N
XLogP1.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid (CID 169080270) is (2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid is CC(C)(C)CC[C@H](NC(=O)N1CCCOCC1)C(=O)O.
What is the InChIKey of (2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid?
The InChIKey is VKEYTEQSODGEFB-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N2O4/c1-14(2,3)6-5-11(12(17)18)15-13(19)16-7-4-9-20-10-8-16/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid?
(2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid is sourced from PubChem (CID 169080270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).