(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C15H27NO10 — CID 44583547

About (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 44583547) has the molecular formula C15H27NO10 and a molecular weight of 381.38 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 44583547
• Molecular Formula: C15H27NO10
• Molecular Weight: 381.38 g/mol
• Exact Mass: 381.16
• IUPAC Name: (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](O)[C@H](O)CO)O1
• InChI: InChI=1S/C15H27NO10/c1-14(2,3)26-13(23)16-9-7(18)5-15(24-4,12(21)22)25-11(9)10(20)8(19)6-17/h7-11,17-20H,5-6H2,1-4H3,(H,16,23)(H,21,22)/t7-,8+,9+,10+,11+,15-/m0/s1
• InChIKey: VNVNHTKPFLFVHN-AVRHJQNXSA-N
• XLogP: -1.83
• TPSA: 175.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.38
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 44583547) is (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](O)[C@H](O)CO)O1.

What is the InChIKey of (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is VNVNHTKPFLFVHN-AVRHJQNXSA-N. The full InChI is InChI=1S/C15H27NO10/c1-14(2,3)26-13(23)16-9-7(18)5-15(24-4,12(21)22)25-11(9)10(20)8(19)6-17/h7-11,17-20H,5-6H2,1-4H3,(H,16,23)(H,21,22)/t7-,8+,9+,10+,11+,15-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 381.38 g/mol, XLogP of -1.83, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 44583547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).