[2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid

C16H27N3O4S — CID 126715611

IUPAC[2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid
SMILESCC1(C)C[C@@H](CO)[C@](N)(c2nc(N(C(=O)O)C(C)(C)C)cs2)CO1
InChIInChI=1S/C16H27N3O4S/c1-14(2,3)19(13(21)22)11-8-24-12(18-11)16(17)9-23-15(4,5)6-10(16)7-20/h8,10,20H,6-7,9,17H2,1-5H3,(H,21,22)/t10-,16-/m0/s1
InChIKeyUKBTYAYWRFTUEZ-QFYYESIMSA-N
MW357.48 g/mol
LogP2.39
Rot. Bonds3

About [2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid

[2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid (PubChem CID 126715611) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid
PubChem CID126715611
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name[2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid
SMILESCC1(C)C[C@@H](CO)[C@](N)(c2nc(N(C(=O)O)C(C)(C)C)cs2)CO1
InChIInChI=1S/C16H27N3O4S/c1-14(2,3)19(13(21)22)11-8-24-12(18-11)16(17)9-23-15(4,5)6-10(16)7-20/h8,10,20H,6-7,9,17H2,1-5H3,(H,21,22)/t10-,16-/m0/s1
InChIKeyUKBTYAYWRFTUEZ-QFYYESIMSA-N
XLogP2.39
TPSA108.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid?
The IUPAC name of [2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid (CID 126715611) is [2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid?
The canonical SMILES for [2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid is CC1(C)C[C@@H](CO)[C@](N)(c2nc(N(C(=O)O)C(C)(C)C)cs2)CO1.
What is the InChIKey of [2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid?
The InChIKey is UKBTYAYWRFTUEZ-QFYYESIMSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-14(2,3)19(13(21)22)11-8-24-12(18-11)16(17)9-23-15(4,5)6-10(16)7-20/h8,10,20H,6-7,9,17H2,1-5H3,(H,21,22)/t10-,16-/m0/s1.
What are the key properties of [2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid?
[2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid has a molecular weight of 357.48 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,4R)-3-amino-4-(hydroxymethyl)-6,6-dimethyloxan-3-yl]-1,3-thiazol-4-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 126715611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).