[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate

C7H13NO6 — CID 91456041

IUPAC[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate
SMILESNCC(=O)OCC(=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C7H13NO6/c8-1-6(12)14-3-5(11)7(13)4(10)2-9/h4,7,9-10,13H,1-3,8H2/t4-,7+/m1/s1
InChIKeyWHRPLTDOXMEAKD-FBCQKBJTSA-N
MW207.18 g/mol
LogP-3.23
Rot. Bonds6

About [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate

[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate (PubChem CID 91456041) has the molecular formula C7H13NO6 and a molecular weight of 207.18 g/mol. Its IUPAC name is [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate.

Molecular Properties

Compound Name[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate
PubChem CID91456041
Molecular FormulaC7H13NO6
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate
SMILESNCC(=O)OCC(=O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C7H13NO6/c8-1-6(12)14-3-5(11)7(13)4(10)2-9/h4,7,9-10,13H,1-3,8H2/t4-,7+/m1/s1
InChIKeyWHRPLTDOXMEAKD-FBCQKBJTSA-N
XLogP-3.23
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 5-3.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate
CID 91359015
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate
CID 87644162
(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
CID 90002690
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate
CID 87838346
[(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid
CID 91414125
4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid
CID 54181846
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate
CID 87655111
(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one
CID 54142770
phosphane;1,3,4,5-tetrahydroxypentan-2-one
CID 170344505
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate
CID 87072679

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate?
The IUPAC name of [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate (CID 91456041) is [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate.
What is the SMILES notation for [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate?
The canonical SMILES for [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate is NCC(=O)OCC(=O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate?
The InChIKey is WHRPLTDOXMEAKD-FBCQKBJTSA-N. The full InChI is InChI=1S/C7H13NO6/c8-1-6(12)14-3-5(11)7(13)4(10)2-9/h4,7,9-10,13H,1-3,8H2/t4-,7+/m1/s1.
What are the key properties of [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate?
[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate has a molecular weight of 207.18 g/mol, XLogP of -3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate is sourced from PubChem (CID 91456041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).