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

C15H21NO7 — CID 21126142

IUPAC3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
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-/m1/s1
InChIKeyWZWDUEKBAIXVCC-FYFXECOGSA-N
MW327.33 g/mol
LogP-2.08
Rot. Bonds10

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

3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid (PubChem CID 21126142) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
PubChem CID21126142
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
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-/m1/s1
InChIKeyWZWDUEKBAIXVCC-FYFXECOGSA-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 ≤ 500327.33
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-3-phenyl-2-[[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl]amino]propanoic acid
CID 101371035
(2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
CID 139700474
(3S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2,3-dihydroxy-5-oxohexanoic acid
CID 174357096
(2S)-6-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-hydroxy-5-oxohexanoic acid
CID 146249457
(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
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid
CID 139700476
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid (CID 21126142) is 3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid is O=C(O)C(Cc1ccccc1)NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid?
The InChIKey is WZWDUEKBAIXVCC-FYFXECOGSA-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-/m1/s1.
What are the key properties of 3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid?
3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid has a molecular weight of 327.33 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 3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid is sourced from PubChem (CID 21126142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).