(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid

C9H17NO7 — CID 125115519

IUPAC(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid
SMILESC[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](N)C=O)C(=O)O
InChIInChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6+,7-,8+/m0/s1
InChIKeyZZHZYDXMAKUKNS-FMGWEMOISA-N
MW251.23 g/mol
LogP-2.91
Rot. Bonds8

About (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid

(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid (PubChem CID 125115519) has the molecular formula C9H17NO7 and a molecular weight of 251.23 g/mol. Its IUPAC name is (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid
PubChem CID125115519
Molecular FormulaC9H17NO7
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid
SMILESC[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](N)C=O)C(=O)O
InChIInChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6+,7-,8+/m0/s1
InChIKeyZZHZYDXMAKUKNS-FMGWEMOISA-N
XLogP-2.91
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 5-2.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid with MolForge

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Related Compounds

2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid
CID 18641746
(2R)-2-[(1R,2R,3R,4R)-1-amino-1-(1,3-dioxolan-2-yl)-3,4,5-trihydroxypentan-2-yl]oxypropanoic acid
CID 170873987
(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid
CID 91483280
[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 91617241
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067
2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87421563
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrate
CID 87600410
(2S,3S,4R,5S)-2-amino-3,4,5,6-tetrahydroxyhexanal;hydrochloride
CID 131851810
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide
CID 167008838
(2R)-2-amino-3-sulfanylpropanoic acid;(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 87346083
3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid
CID 122551455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid?
The IUPAC name of (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid (CID 125115519) is (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid is C[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](N)C=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid?
The InChIKey is ZZHZYDXMAKUKNS-FMGWEMOISA-N. The full InChI is InChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6+,7-,8+/m0/s1.
What are the key properties of (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid?
(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid has a molecular weight of 251.23 g/mol, XLogP of -2.91, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid is sourced from PubChem (CID 125115519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).