(2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid

C10H17NO9 — CID 57134654

IUPAC(2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
SMILESN[C@@H](CC(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C10H17NO9/c11-4(10(18)19)1-7(15)20-6(3-13)9(17)8(16)5(14)2-12/h3-6,8-9,12,14,16-17H,1-2,11H2,(H,18,19)/t4-,5+,6+,8+,9+/m0/s1
InChIKeyYEQYQLJSJXNRAD-CDNNUPQJSA-N
MW295.24 g/mol
LogP-4.03
Rot. Bonds9

About (2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid

(2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid (PubChem CID 57134654) has the molecular formula C10H17NO9 and a molecular weight of 295.24 g/mol. Its IUPAC name is (2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
PubChem CID57134654
Molecular FormulaC10H17NO9
Molecular Weight295.24 g/mol
Exact Mass295.09
IUPAC Name(2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
SMILESN[C@@H](CC(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C10H17NO9/c11-4(10(18)19)1-7(15)20-6(3-13)9(17)8(16)5(14)2-12/h3-6,8-9,12,14,16-17H,1-2,11H2,(H,18,19)/t4-,5+,6+,8+,9+/m0/s1
InChIKeyYEQYQLJSJXNRAD-CDNNUPQJSA-N
XLogP-4.03
TPSA187.61 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.24
LogP ≤ 5-4.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-oxo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 54323997
4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 121378712
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbamate
CID 87990726
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid
CID 18390944
(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88548020
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 22855900
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
2-aminobutanedioic acid;pentane-1,2,3,4,5-pentol
CID 174478377
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87378544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid?
The IUPAC name of (2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid (CID 57134654) is (2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid?
The canonical SMILES for (2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid is N[C@@H](CC(=O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid?
The InChIKey is YEQYQLJSJXNRAD-CDNNUPQJSA-N. The full InChI is InChI=1S/C10H17NO9/c11-4(10(18)19)1-7(15)20-6(3-13)9(17)8(16)5(14)2-12/h3-6,8-9,12,14,16-17H,1-2,11H2,(H,18,19)/t4-,5+,6+,8+,9+/m0/s1.
What are the key properties of (2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid?
(2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid has a molecular weight of 295.24 g/mol, XLogP of -4.03, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid is sourced from PubChem (CID 57134654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).