(2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid

C9H17NO7 — CID 171391299

IUPAC(2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid
SMILESC[C@H](N[13CH2][13C](=O)[13C@@H](O)[13C@H](O)[13C@H](O)[13CH2]O)C(=O)O
InChIInChI=1S/C9H17NO7/c1-4(9(16)17)10-2-5(12)7(14)8(15)6(13)3-11/h4,6-8,10-11,13-15H,2-3H2,1H3,(H,16,17)/t4-,6+,7+,8+/m0/s1/i2+1,3+1,5+1,6+1,7+1,8+1
InChIKeyMJRIHYBPSWPPOI-LAWNBIMSSA-N
MW257.19 g/mol
LogP-3.31
Rot. Bonds8

About (2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid

(2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid (PubChem CID 171391299) has the molecular formula C9H17NO7 and a molecular weight of 257.19 g/mol. Its IUPAC name is (2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid
PubChem CID171391299
Molecular FormulaC9H17NO7
Molecular Weight257.19 g/mol
Exact Mass257.12
IUPAC Name(2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid
SMILESC[C@H](N[13CH2][13C](=O)[13C@@H](O)[13C@H](O)[13C@H](O)[13CH2]O)C(=O)O
InChIInChI=1S/C9H17NO7/c1-4(9(16)17)10-2-5(12)7(14)8(15)6(13)3-11/h4,6-8,10-11,13-15H,2-3H2,1H3,(H,16,17)/t4-,6+,7+,8+/m0/s1/i2+1,3+1,5+1,6+1,7+1,8+1
InChIKeyMJRIHYBPSWPPOI-LAWNBIMSSA-N
XLogP-3.31
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.19
LogP ≤ 5-3.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid with MolForge

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Related Compounds

(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-one
CID 14806557
(2S)-3-deuterio-4-methylsulfanyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid
CID 139700476
3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
CID 21126142
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
(2S)-3-deuterio-3-phenyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
CID 139700474
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
2-(carboxymethylamino)propanoic acid
CID 2764308
(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
CID 56969147
3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174721607
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid?
The IUPAC name of (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) is (2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid is C[C@H](N[13CH2][13C](=O)[13C@@H](O)[13C@H](O)[13C@H](O)[13CH2]O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid?
The InChIKey is MJRIHYBPSWPPOI-LAWNBIMSSA-N. The full InChI is InChI=1S/C9H17NO7/c1-4(9(16)17)10-2-5(12)7(14)8(15)6(13)3-11/h4,6-8,10-11,13-15H,2-3H2,1H3,(H,16,17)/t4-,6+,7+,8+/m0/s1/i2+1,3+1,5+1,6+1,7+1,8+1.
What are the key properties of (2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid?
(2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid has a molecular weight of 257.19 g/mol, XLogP of -3.31, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]amino]propanoic acid is sourced from PubChem (CID 171391299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).