2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C17H28N4O7 — CID 137440246

About 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 137440246) has the molecular formula C17H28N4O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 137440246
• Molecular Formula: C17H28N4O7
• Molecular Weight: 400.43 g/mol
• Exact Mass: 400.20
• IUPAC Name: 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(C)C(NC1(C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C17H28N4O7/c1-8(2)12(21-17(3)14(24)13(23)11(6-22)28-17)15(25)20-10(16(26)27)4-9-5-18-7-19-9/h5,7-8,10-14,21-24H,4,6H2,1-3H3,(H,18,19)(H,20,25)(H,26,27)/t10?,11-,12?,13-,14+,17?/m1/s1
• InChIKey: YEDROHJTQBSVLR-QPQLRLEMSA-N
• XLogP: -2.04
• TPSA: 177.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.43
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 137440246) is 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)C(NC1(C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is YEDROHJTQBSVLR-QPQLRLEMSA-N. The full InChI is InChI=1S/C17H28N4O7/c1-8(2)12(21-17(3)14(24)13(23)11(6-22)28-17)15(25)20-10(16(26)27)4-9-5-18-7-19-9/h5,7-8,10-14,21-24H,4,6H2,1-3H3,(H,18,19)(H,20,25)(H,26,27)/t10?,11-,12?,13-,14+,17?/m1/s1.

What are the key properties of 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 400.43 g/mol, XLogP of -2.04, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 137440246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).