(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

C20H29NO10 — CID 138964289

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid (PubChem CID 138964289) has the molecular formula C20H29NO10 and a molecular weight of 443.45 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
• PubChem CID: 138964289
• Molecular Formula: C20H29NO10
• Molecular Weight: 443.45 g/mol
• Exact Mass: 443.18
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O[C@@H]2O[C@H](CO)C(O)C(O)[C@@H]2O)cc1)C(=O)O
• InChI: InChI=1S/C20H29NO10/c1-20(2,3)31-19(28)21-12(17(26)27)8-10-4-6-11(7-5-10)29-18-16(25)15(24)14(23)13(9-22)30-18/h4-7,12-16,18,22-25H,8-9H2,1-3H3,(H,21,28)(H,26,27)/t12-,13+,14?,15?,16-,18+/m0/s1
• InChIKey: LTOJCMCFYHUQRH-JASKFIPXSA-N
• XLogP: -0.61
• TPSA: 175.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.45
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid (CID 138964289) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O[C@@H]2O[C@H](CO)C(O)C(O)[C@@H]2O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?

The InChIKey is LTOJCMCFYHUQRH-JASKFIPXSA-N. The full InChI is InChI=1S/C20H29NO10/c1-20(2,3)31-19(28)21-12(17(26)27)8-10-4-6-11(7-5-10)29-18-16(25)15(24)14(23)13(9-22)30-18/h4-7,12-16,18,22-25H,8-9H2,1-3H3,(H,21,28)(H,26,27)/t12-,13+,14?,15?,16-,18+/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid has a molecular weight of 443.45 g/mol, XLogP of -0.61, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 138964289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).