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

C15H21NO7 — CID 139700474

IUPAC(2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
SMILES[2H]C(c1ccccc1)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C15H21NO7/c17-8-12(19)14(21)13(20)11(18)7-16-10(15(22)23)6-9-4-2-1-3-5-9/h1-5,10,12-14,16-17,19-21H,6-8H2,(H,22,23)/t10-,12+,13+,14+/m0/s1/i6D/t6?,10-,12+,13+,14+
InChIKeyWZWDUEKBAIXVCC-ZQIZEMDXSA-N
MW328.34 g/mol
LogP-2.08
Rot. Bonds10

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

(2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid (PubChem CID 139700474) has the molecular formula C15H21NO7 and a molecular weight of 328.34 g/mol. Its IUPAC name is (2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
PubChem CID139700474
Molecular FormulaC15H21NO7
Molecular Weight328.34 g/mol
Exact Mass328.14
IUPAC Name(2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
SMILES[2H]C(c1ccccc1)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C15H21NO7/c17-8-12(19)14(21)13(20)11(18)7-16-10(15(22)23)6-9-4-2-1-3-5-9/h1-5,10,12-14,16-17,19-21H,6-8H2,(H,22,23)/t10-,12+,13+,14+/m0/s1/i6D/t6?,10-,12+,13+,14+
InChIKeyWZWDUEKBAIXVCC-ZQIZEMDXSA-N
XLogP-2.08
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.34
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
CID 21126142
(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid
CID 101371035
(2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid
CID 139700476
(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
(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 144649374
(3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid
CID 174357096
(3S,4R,5R)-1,1-dideuterio-1,3,4,5,6-pentahydroxyhexan-2-one
CID 140851906
(2R,3R,4R)-2,3,4,5-tetrahydroxy-N-phenylpentanamide
CID 54295332
benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate
CID 54238279
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-one
CID 14806557
(2R)-3-hydroxy-2-(2-phenylethylamino)propanoic acid
CID 70101907
(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-(2-phenylethyl)hexanamide
CID 92529727

Frequently Asked Questions

What is the IUPAC name of (2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid?
The IUPAC name of (2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid (CID 139700474) is (2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid is [2H]C(c1ccccc1)[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-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid?
The InChIKey is WZWDUEKBAIXVCC-ZQIZEMDXSA-N. The full InChI is InChI=1S/C15H21NO7/c17-8-12(19)14(21)13(20)11(18)7-16-10(15(22)23)6-9-4-2-1-3-5-9/h1-5,10,12-14,16-17,19-21H,6-8H2,(H,22,23)/t10-,12+,13+,14+/m0/s1/i6D/t6?,10-,12+,13+,14+.
What are the key properties of (2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid?
(2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid has a molecular weight of 328.34 g/mol, XLogP of -2.08, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid is sourced from PubChem (CID 139700474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).