(2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide

C10H18N2O6 — CID 10563404

IUPAC(2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide
SMILESNCCCCNC(=O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18N2O6/c11-3-1-2-4-12-9(16)7(15)8-5(13)6(14)10(17)18-8/h5-8,13-15H,1-4,11H2,(H,12,16)/t5-,6-,7+,8+/m1/s1
InChIKeyZMIKQXVPXNFTAH-NGJRWZKOSA-N
MW262.26 g/mol
LogP-3.15
Rot. Bonds6

About (2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide

(2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide (PubChem CID 10563404) has the molecular formula C10H18N2O6 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name(2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide
PubChem CID10563404
Molecular FormulaC10H18N2O6
Molecular Weight262.26 g/mol
Exact Mass262.12
IUPAC Name(2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide
SMILESNCCCCNC(=O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18N2O6/c11-3-1-2-4-12-9(16)7(15)8-5(13)6(14)10(17)18-8/h5-8,13-15H,1-4,11H2,(H,12,16)/t5-,6-,7+,8+/m1/s1
InChIKeyZMIKQXVPXNFTAH-NGJRWZKOSA-N
XLogP-3.15
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-3.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide?
The IUPAC name of (2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide (CID 10563404) is (2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for (2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide?
The canonical SMILES for (2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide is NCCCCNC(=O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide?
The InChIKey is ZMIKQXVPXNFTAH-NGJRWZKOSA-N. The full InChI is InChI=1S/C10H18N2O6/c11-3-1-2-4-12-9(16)7(15)8-5(13)6(14)10(17)18-8/h5-8,13-15H,1-4,11H2,(H,12,16)/t5-,6-,7+,8+/m1/s1.
What are the key properties of (2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide?
(2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide has a molecular weight of 262.26 g/mol, XLogP of -3.15, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-aminobutyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 10563404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).