(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen

C17H31N3O13 — CID 165078893

About (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen

(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen (PubChem CID 165078893) has the molecular formula C17H31N3O13 and a molecular weight of 485.44 g/mol. Its IUPAC name is (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen
• PubChem CID: 165078893
• Molecular Formula: C17H31N3O13
• Molecular Weight: 485.44 g/mol
• Exact Mass: 485.19
• IUPAC Name: (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1NC(=O)C[C@H](N)C(=O)O.[H][H]
• InChI: InChI=1S/C17H29N3O13.H2/c1-4(21)19-8-10(24)9(23)6(32-14(8)20-7(22)2-5(18)15(28)29)3-31-17-13(27)11(25)12(26)16(30)33-17;/h5-6,8-14,16-17,23-27,30H,2-3,18H2,1H3,(H,19,21)(H,20,22)(H,28,29);1H/t5-,6+,8+,9+,10+,11+,12+,13-,14+,16+,17+;/m0./s1
• InChIKey: UUDMTROJJQBGSI-NXQNGYIZSA-N
• XLogP: -6.12
• TPSA: 270.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	-6.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen?

The IUPAC name of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen (CID 165078893) is (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen.

What is the SMILES notation for (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen?

The canonical SMILES for (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1NC(=O)C[C@H](N)C(=O)O.[H][H].

What is the InChIKey of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen?

The InChIKey is UUDMTROJJQBGSI-NXQNGYIZSA-N. The full InChI is InChI=1S/C17H29N3O13.H2/c1-4(21)19-8-10(24)9(23)6(32-14(8)20-7(22)2-5(18)15(28)29)3-31-17-13(27)11(25)12(26)16(30)33-17;/h5-6,8-14,16-17,23-27,30H,2-3,18H2,1H3,(H,19,21)(H,20,22)(H,28,29);1H/t5-,6+,8+,9+,10+,11+,12+,13-,14+,16+,17+;/m0./s1.

What are the key properties of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen?

(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen has a molecular weight of 485.44 g/mol, XLogP of -6.12, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid;molecular hydrogen is sourced from PubChem (CID 165078893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).