(2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid

C11H21NO7S — CID 139700476

IUPAC(2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid
SMILES[2H]C(CSC)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C11H21NO7S/c1-20-3-2-6(11(18)19)12-4-7(14)9(16)10(17)8(15)5-13/h6,8-10,12-13,15-17H,2-5H2,1H3,(H,18,19)/t6-,8+,9+,10+/m0/s1/i2D/t2?,6-,8+,9+,10+
InChIKeyUXCZPSDCDHUREX-AIOXHTGOSA-N
MW312.36 g/mol
LogP-2.57
Rot. Bonds11

About (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid

(2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid (PubChem CID 139700476) has the molecular formula C11H21NO7S and a molecular weight of 312.36 g/mol. Its IUPAC name is (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid
PubChem CID139700476
Molecular FormulaC11H21NO7S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name(2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid
SMILES[2H]C(CSC)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C11H21NO7S/c1-20-3-2-6(11(18)19)12-4-7(14)9(16)10(17)8(15)5-13/h6,8-10,12-13,15-17H,2-5H2,1H3,(H,18,19)/t6-,8+,9+,10+/m0/s1/i2D/t2?,6-,8+,9+,10+
InChIKeyUXCZPSDCDHUREX-AIOXHTGOSA-N
XLogP-2.57
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.36
LogP ≤ 5-2.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
CID 139700474
(2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid
CID 171391299
3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
CID 21126142
(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 99948526
4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 4231992
2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 20832986
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-one
CID 14806557
(3S,4R,5R)-1,1-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
CID 140851906
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
(3S,4R,5R)-1-amino-1-deuterio-3,4,5,6-tetrahydroxyhexan-2-one
CID 141169470
(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid
CID 101371035

Frequently Asked Questions

What is the IUPAC name of (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid?
The IUPAC name of (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid (CID 139700476) is (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid is [2H]C(CSC)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid?
The InChIKey is UXCZPSDCDHUREX-AIOXHTGOSA-N. The full InChI is InChI=1S/C11H21NO7S/c1-20-3-2-6(11(18)19)12-4-7(14)9(16)10(17)8(15)5-13/h6,8-10,12-13,15-17H,2-5H2,1H3,(H,18,19)/t6-,8+,9+,10+/m0/s1/i2D/t2?,6-,8+,9+,10+.
What are the key properties of (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid?
(2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid has a molecular weight of 312.36 g/mol, XLogP of -2.57, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid is sourced from PubChem (CID 139700476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).