(2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid

C11H19ClN2O8 — CID 91419729

IUPAC(2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESNC[C@@H](O)[C@@H](O)C1O[C@](O)(C(=O)O)C[C@@H](O)[C@H]1NC(=O)CCl
InChIInChI=1S/C11H19ClN2O8/c12-2-6(17)14-7-4(15)1-11(21,10(19)20)22-9(7)8(18)5(16)3-13/h4-5,7-9,15-16,18,21H,1-3,13H2,(H,14,17)(H,19,20)/t4-,5-,7-,8-,9?,11+/m1/s1
InChIKeyYHTYDLAHRSBYDA-IUYCOLCBSA-N
MW342.73 g/mol
LogP-3.69
Rot. Bonds6

About (2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid

(2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 91419729) has the molecular formula C11H19ClN2O8 and a molecular weight of 342.73 g/mol. Its IUPAC name is (2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID91419729
Molecular FormulaC11H19ClN2O8
Molecular Weight342.73 g/mol
Exact Mass342.08
IUPAC Name(2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESNC[C@@H](O)[C@@H](O)C1O[C@](O)(C(=O)O)C[C@@H](O)[C@H]1NC(=O)CCl
InChIInChI=1S/C11H19ClN2O8/c12-2-6(17)14-7-4(15)1-11(21,10(19)20)22-9(7)8(18)5(16)3-13/h4-5,7-9,15-16,18,21H,1-3,13H2,(H,14,17)(H,19,20)/t4-,5-,7-,8-,9?,11+/m1/s1
InChIKeyYHTYDLAHRSBYDA-IUYCOLCBSA-N
XLogP-3.69
TPSA182.57 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.73
LogP ≤ 5-3.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-beta-neuraminic acid
CID 445063
N-Acetyl-Neuraminic Acid
CID 439197
N-Acetyl-alpha-D-neuraminic acid
CID 444885
3,5-Dideoxy-5-((1-hydroxyethylidene)amino)non-2-ulopyranosonic acid
CID 906
N-acetyl-beta-neuraminate
CID 7173827
GlyTouCan:G68436TJ
CID 123802
UX-001
CID 656387
5-N-Acetyl-9-O-phospho-neuraminic acid
CID 440962
N-acetyl-alpha-neuraminate
CID 11876106
alpha-Neup5Ac-(2->6)-beta-D-Galp
CID 5289369
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 448418
GlyTouCan:G29595PR
CID 134689626

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid (CID 91419729) is (2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid is NC[C@@H](O)[C@@H](O)C1O[C@](O)(C(=O)O)C[C@@H](O)[C@H]1NC(=O)CCl.
What is the InChIKey of (2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is YHTYDLAHRSBYDA-IUYCOLCBSA-N. The full InChI is InChI=1S/C11H19ClN2O8/c12-2-6(17)14-7-4(15)1-11(21,10(19)20)22-9(7)8(18)5(16)3-13/h4-5,7-9,15-16,18,21H,1-3,13H2,(H,14,17)(H,19,20)/t4-,5-,7-,8-,9?,11+/m1/s1.
What are the key properties of (2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid?
(2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 342.73 g/mol, XLogP of -3.69, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-5-[(2-chloroacetyl)amino]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91419729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).