(3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid

C16H28N2O9S — CID 24740872

IUPAC(3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C16H28N2O9S/c17-9(6-11(20)21)15(24)18-12-14(23)13(22)10(7-19)27-16(12)28(25,26)8-4-2-1-3-5-8/h8-10,12-14,16,19,22-23H,1-7,17H2,(H,18,24)(H,20,21)/t9-,10+,12+,13+,14+,16+/m0/s1
InChIKeyRWIZKJBVCNNQBM-IRHLDWLSSA-N
MW424.47 g/mol
LogP-2.54
Rot. Bonds7

About (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid (PubChem CID 24740872) has the molecular formula C16H28N2O9S and a molecular weight of 424.47 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
PubChem CID24740872
Molecular FormulaC16H28N2O9S
Molecular Weight424.47 g/mol
Exact Mass424.15
IUPAC Name(3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C16H28N2O9S/c17-9(6-11(20)21)15(24)18-12-14(23)13(22)10(7-19)27-16(12)28(25,26)8-4-2-1-3-5-8/h8-10,12-14,16,19,22-23H,1-7,17H2,(H,18,24)(H,20,21)/t9-,10+,12+,13+,14+,16+/m0/s1
InChIKeyRWIZKJBVCNNQBM-IRHLDWLSSA-N
XLogP-2.54
TPSA196.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 5-2.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-amino-3-cyclohexyl-N-[3-cyclohexyl-1-oxo-1-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]propanamide
CID 140612948
3-amino-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
CID 107222087
(3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid
CID 11785547
(3R)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid
CID 10279229
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
3-amino-4-oxo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]butanoic acid
CID 103966570
2-amino-N-cyclooctyl-4-methylsulfonylbutanamide
CID 24708067
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 22822514
N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]cyclopentanecarboxamide
CID 162270056
(2S)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoic acid
CID 57411432
[(2S)-1-oxo-1-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamic acid
CID 71281476
3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium
CID 143550107

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid (CID 24740872) is (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S(=O)(=O)C1CCCCC1.
What is the InChIKey of (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is RWIZKJBVCNNQBM-IRHLDWLSSA-N. The full InChI is InChI=1S/C16H28N2O9S/c17-9(6-11(20)21)15(24)18-12-14(23)13(22)10(7-19)27-16(12)28(25,26)8-4-2-1-3-5-8/h8-10,12-14,16,19,22-23H,1-7,17H2,(H,18,24)(H,20,21)/t9-,10+,12+,13+,14+,16+/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 424.47 g/mol, XLogP of -2.54, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2R,3R,4R,5S,6R)-2-cyclohexylsulfonyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 24740872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).