(3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one

C20H31NO5 — CID 101262500

IUPAC(3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one
SMILESCC(C)C[C@H]1[C@H](O)[C@H](O)C(=O)ON1[C@@H](COCc1ccccc1)C(C)C
InChIInChI=1S/C20H31NO5/c1-13(2)10-16-18(22)19(23)20(24)26-21(16)17(14(3)4)12-25-11-15-8-6-5-7-9-15/h5-9,13-14,16-19,22-23H,10-12H2,1-4H3/t16-,17-,18-,19-/m0/s1
InChIKeyGILLGFQGRUAXRZ-VJANTYMQSA-N
MW365.47 g/mol
LogP2.14
Rot. Bonds8

About (3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one

(3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one (PubChem CID 101262500) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is (3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one.

Molecular Properties

Compound Name(3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one
PubChem CID101262500
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name(3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one
SMILESCC(C)C[C@H]1[C@H](O)[C@H](O)C(=O)ON1[C@@H](COCc1ccccc1)C(C)C
InChIInChI=1S/C20H31NO5/c1-13(2)10-16-18(22)19(23)20(24)26-21(16)17(14(3)4)12-25-11-15-8-6-5-7-9-15/h5-9,13-14,16-19,22-23H,10-12H2,1-4H3/t16-,17-,18-,19-/m0/s1
InChIKeyGILLGFQGRUAXRZ-VJANTYMQSA-N
XLogP2.14
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
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CID 3047888
CID 3047888
benzhydryl (2R)-2-(5-hydroxy-3-oxooxazinan-2-yl)propanoate
CID 102511956
benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate
CID 20761519
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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one?
The IUPAC name of (3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one (CID 101262500) is (3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one.
What is the SMILES notation for (3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one?
The canonical SMILES for (3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one is CC(C)C[C@H]1[C@H](O)[C@H](O)C(=O)ON1[C@@H](COCc1ccccc1)C(C)C.
What is the InChIKey of (3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one?
The InChIKey is GILLGFQGRUAXRZ-VJANTYMQSA-N. The full InChI is InChI=1S/C20H31NO5/c1-13(2)10-16-18(22)19(23)20(24)26-21(16)17(14(3)4)12-25-11-15-8-6-5-7-9-15/h5-9,13-14,16-19,22-23H,10-12H2,1-4H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of (3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one?
(3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one has a molecular weight of 365.47 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4,5-dihydroxy-2-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-3-(2-methylpropyl)oxazinan-6-one is sourced from PubChem (CID 101262500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).