(2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C11H21N3O9 — CID 90105135

IUPAC(2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESNCC(=O)N[C@@]1(N)[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H21N3O9/c12-2-6(18)14-11(13)5(17)1-10(22,9(20)21)23-8(11)7(19)4(16)3-15/h4-5,7-8,15-17,19,22H,1-3,12-13H2,(H,14,18)(H,20,21)/t4-,5+,7-,8+,10+,11+/m1/s1
InChIKeyJYXPGAGDNGROEU-RTCVBHHNSA-N
MW339.30 g/mol
LogP-5.65
Rot. Bonds6

About (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 90105135) has the molecular formula C11H21N3O9 and a molecular weight of 339.30 g/mol. Its IUPAC name is (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID90105135
Molecular FormulaC11H21N3O9
Molecular Weight339.30 g/mol
Exact Mass339.13
IUPAC Name(2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESNCC(=O)N[C@@]1(N)[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H21N3O9/c12-2-6(18)14-11(13)5(17)1-10(22,9(20)21)23-8(11)7(19)4(16)3-15/h4-5,7-8,15-17,19,22H,1-3,12-13H2,(H,14,18)(H,20,21)/t4-,5+,7-,8+,10+,11+/m1/s1
InChIKeyJYXPGAGDNGROEU-RTCVBHHNSA-N
XLogP-5.65
TPSA228.82 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 5-5.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S,5S,6S)-5-amino-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 22883445
(2S,4S,5R,6R)-5-amino-2,4-dihydroxy-5-(2-hydroxyacetyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 22880774
(2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90105134
(2S,4S,5S,6R)-5-amino-5-azido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 18654120
(4S,6R)-4,5,5-triamino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140976169
(5R,6S)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59331138
2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 153406580
(4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174500993
(2S,4S,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 93044160
(4S,5R,6R)-2,4-dihydroxy-5-(hydroxyamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140975112
(2S,4S,5R,6R)-5-(6-aminohexanoylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 67882968
(4S,5R,6R)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174495811

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 90105135) is (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is NCC(=O)N[C@@]1(N)[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is JYXPGAGDNGROEU-RTCVBHHNSA-N. The full InChI is InChI=1S/C11H21N3O9/c12-2-6(18)14-11(13)5(17)1-10(22,9(20)21)23-8(11)7(19)4(16)3-15/h4-5,7-8,15-17,19,22H,1-3,12-13H2,(H,14,18)(H,20,21)/t4-,5+,7-,8+,10+,11+/m1/s1.
What are the key properties of (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of -5.65, 6 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,6R)-5-amino-5-[(2-aminoacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 90105135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).