(2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid

C14H25NO6 — CID 176825518

IUPAC(2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid
SMILESCCC[C@]1(O)CO[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO6/c1-5-6-14(19)8-15(12(18)21-13(2,3)4)7-10(11(16)17)20-9-14/h10,19H,5-9H2,1-4H3,(H,16,17)/t10-,14+/m0/s1
InChIKeyLRWYOQOZZMCPPL-IINYFYTJSA-N
MW303.36 g/mol
LogP1.24
Rot. Bonds3

About (2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid

(2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid (PubChem CID 176825518) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid
PubChem CID176825518
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name(2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid
SMILESCCC[C@]1(O)CO[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO6/c1-5-6-14(19)8-15(12(18)21-13(2,3)4)7-10(11(16)17)20-9-14/h10,19H,5-9H2,1-4H3,(H,16,17)/t10-,14+/m0/s1
InChIKeyLRWYOQOZZMCPPL-IINYFYTJSA-N
XLogP1.24
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid?
The IUPAC name of (2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid (CID 176825518) is (2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid.
What is the SMILES notation for (2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid?
The canonical SMILES for (2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid is CCC[C@]1(O)CO[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid?
The InChIKey is LRWYOQOZZMCPPL-IINYFYTJSA-N. The full InChI is InChI=1S/C14H25NO6/c1-5-6-14(19)8-15(12(18)21-13(2,3)4)7-10(11(16)17)20-9-14/h10,19H,5-9H2,1-4H3,(H,16,17)/t10-,14+/m0/s1.
What are the key properties of (2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid?
(2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-propyl-1,4-oxazepane-2-carboxylic acid is sourced from PubChem (CID 176825518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).