(3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C17H28N2O8 — CID 164731479

IUPAC(3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1C(C(O)C(O)CNC(=O)CCC(C)C)OC(C(=O)O)=C[C@H]1O
InChIInChI=1S/C17H28N2O8/c1-8(2)4-5-13(23)18-7-11(22)15(24)16-14(19-9(3)20)10(21)6-12(27-16)17(25)26/h6,8,10-11,14-16,21-22,24H,4-5,7H2,1-3H3,(H,18,23)(H,19,20)(H,25,26)/t10-,11?,14-,15?,16?/m1/s1
InChIKeyQHXGLFRKGATBIP-FQXSCQPFSA-N
MW388.42 g/mol
LogP-1.51
Rot. Bonds9

About (3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 164731479) has the molecular formula C17H28N2O8 and a molecular weight of 388.42 g/mol. Its IUPAC name is (3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID164731479
Molecular FormulaC17H28N2O8
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name(3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1C(C(O)C(O)CNC(=O)CCC(C)C)OC(C(=O)O)=C[C@H]1O
InChIInChI=1S/C17H28N2O8/c1-8(2)4-5-13(23)18-7-11(22)15(24)16-14(19-9(3)20)10(21)6-12(27-16)17(25)26/h6,8,10-11,14-16,21-22,24H,4-5,7H2,1-3H3,(H,18,23)(H,19,20)(H,25,26)/t10-,11?,14-,15?,16?/m1/s1
InChIKeyQHXGLFRKGATBIP-FQXSCQPFSA-N
XLogP-1.51
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 5-1.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 164731479) is (3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1C(C(O)C(O)CNC(=O)CCC(C)C)OC(C(=O)O)=C[C@H]1O.
What is the InChIKey of (3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is QHXGLFRKGATBIP-FQXSCQPFSA-N. The full InChI is InChI=1S/C17H28N2O8/c1-8(2)4-5-13(23)18-7-11(22)15(24)16-14(19-9(3)20)10(21)6-12(27-16)17(25)26/h6,8,10-11,14-16,21-22,24H,4-5,7H2,1-3H3,(H,18,23)(H,19,20)(H,25,26)/t10-,11?,14-,15?,16?/m1/s1.
What are the key properties of (3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 388.42 g/mol, XLogP of -1.51, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-acetamido-2-[1,2-dihydroxy-3-(4-methylpentanoylamino)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 164731479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).