(2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol

C13H31N3O6 — CID 89285463

IUPAC(2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol
SMILESCC[C@H](N)CC(N)[C@H](CO)O[C@H](CO)OC(CN)[C@@H](O)CO
InChIInChI=1S/C13H31N3O6/c1-2-8(15)3-9(16)12(6-18)22-13(7-19)21-11(4-14)10(20)5-17/h8-13,17-20H,2-7,14-16H2,1H3/t8-,9?,10-,11?,12-,13+/m0/s1
InChIKeyWYOPJPXEQHJKFV-FHCYEZAOSA-N
MW325.41 g/mol
LogP-3.17
Rot. Bonds13

About (2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol

(2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol (PubChem CID 89285463) has the molecular formula C13H31N3O6 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol.

Molecular Properties

Compound Name(2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol
PubChem CID89285463
Molecular FormulaC13H31N3O6
Molecular Weight325.41 g/mol
Exact Mass325.22
IUPAC Name(2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol
SMILESCC[C@H](N)CC(N)[C@H](CO)O[C@H](CO)OC(CN)[C@@H](O)CO
InChIInChI=1S/C13H31N3O6/c1-2-8(15)3-9(16)12(6-18)22-13(7-19)21-11(4-14)10(20)5-17/h8-13,17-20H,2-7,14-16H2,1H3/t8-,9?,10-,11?,12-,13+/m0/s1
InChIKeyWYOPJPXEQHJKFV-FHCYEZAOSA-N
XLogP-3.17
TPSA177.44 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 5-3.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol
CID 89276164
3-(1,2-dihydroxypentan-3-yloxy)pentane-1,2-diol
CID 57312737
4-aminohexane-1,2-diol
CID 170888613
4-aminohexane-1,2-diol
CID 18615667
4-amino-2-ethylhexan-1-ol
CID 148917024
(3S)-2-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethoxy]pentane-1,3,4-triol
CID 89098556
(5R)-heptane-3,5-diamine
CID 118180613
(2S)-1,2-diaminopentan-3-ol
CID 129142351
(2S,3R)-2-aminopentane-1,3-diol
CID 44561573
(3S)-2-methylheptane-3,5-diamine
CID 145088114
(3R,4S)-4-aminohexan-3-ol
CID 640991
3,10-diaminododecane-5,8-diol
CID 165390918

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol?
The IUPAC name of (2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol (CID 89285463) is (2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol.
What is the SMILES notation for (2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol?
The canonical SMILES for (2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol is CC[C@H](N)CC(N)[C@H](CO)O[C@H](CO)OC(CN)[C@@H](O)CO.
What is the InChIKey of (2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol?
The InChIKey is WYOPJPXEQHJKFV-FHCYEZAOSA-N. The full InChI is InChI=1S/C13H31N3O6/c1-2-8(15)3-9(16)12(6-18)22-13(7-19)21-11(4-14)10(20)5-17/h8-13,17-20H,2-7,14-16H2,1H3/t8-,9?,10-,11?,12-,13+/m0/s1.
What are the key properties of (2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol?
(2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol has a molecular weight of 325.41 g/mol, XLogP of -3.17, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-3-[(1S)-1-[(2R,5S)-3,5-diamino-1-hydroxyheptan-2-yl]oxy-2-hydroxyethoxy]butane-1,2-diol is sourced from PubChem (CID 89285463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).