(2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide

C9H18N2O6S — CID 175726634

About (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide

(2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide (PubChem CID 175726634) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide
• PubChem CID: 175726634
• Molecular Formula: C9H18N2O6S
• Molecular Weight: 282.32 g/mol
• Exact Mass: 282.09
• IUPAC Name: (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide
• SMILES: NC(=O)[C@H](CS)N[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C9H18N2O6S/c10-8(16)3(2-18)11-9-7(15)6(14)5(13)4(1-12)17-9/h3-7,9,11-15,18H,1-2H2,(H2,10,16)/t3-,4+,5-,6-,7+,9-/m0/s1
• InChIKey: VUWVWFDZDOEZHD-QTMLJZJBSA-N
• XLogP: -3.84
• TPSA: 145.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	282.32
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide?

The IUPAC name of (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide (CID 175726634) is (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide.

What is the SMILES notation for (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide?

The canonical SMILES for (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide is NC(=O)[C@H](CS)N[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide?

The InChIKey is VUWVWFDZDOEZHD-QTMLJZJBSA-N. The full InChI is InChI=1S/C9H18N2O6S/c10-8(16)3(2-18)11-9-7(15)6(14)5(13)4(1-12)17-9/h3-7,9,11-15,18H,1-2H2,(H2,10,16)/t3-,4+,5-,6-,7+,9-/m0/s1.

What are the key properties of (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide?

(2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide has a molecular weight of 282.32 g/mol, XLogP of -3.84, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide is sourced from PubChem (CID 175726634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).