[(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium

C13H25N4O4+ — CID 153050398

IUPAC[(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium
SMILESCC(C)(C)OC(=O)N[C@H](CO)[C@H](O)[C@H](CN=[N+]=N)C1CC1
InChIInChI=1S/C13H24N4O4/c1-13(2,3)21-12(20)16-10(7-18)11(19)9(6-15-17-14)8-4-5-8/h8-11,14,18-19H,4-7H2,1-3H3/p+1/t9-,10-,11-/m1/s1
InChIKeyVHLBRNNTNLJLGJ-GMTAPVOTSA-O
MW301.37 g/mol
LogP0.81
Rot. Bonds7

About [(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium

[(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium (PubChem CID 153050398) has the molecular formula C13H25N4O4+ and a molecular weight of 301.37 g/mol. Its IUPAC name is [(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium.

Molecular Properties

Compound Name[(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium
PubChem CID153050398
Molecular FormulaC13H25N4O4+
Molecular Weight301.37 g/mol
Exact Mass301.19
IUPAC Name[(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium
SMILESCC(C)(C)OC(=O)N[C@H](CO)[C@H](O)[C@H](CN=[N+]=N)C1CC1
InChIInChI=1S/C13H24N4O4/c1-13(2,3)21-12(20)16-10(7-18)11(19)9(6-15-17-14)8-4-5-8/h8-11,14,18-19H,4-7H2,1-3H3/p+1/t9-,10-,11-/m1/s1
InChIKeyVHLBRNNTNLJLGJ-GMTAPVOTSA-O
XLogP0.81
TPSA129.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl (2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-ylcarbamate
CID 86726820
tert-butyl [(1R,2R,3S)-4-azido-2-{[tert-butyl(dimethyl)silyl]oxy}-3-cyclopropyl-1-(hydroxymethyl)butyl]carbamate
CID 86726821
[(2R,3R,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamic acid
CID 90279479
[(2R,3S,4S)-5-azido-4-cyclopropyl-1,3-dihydroxypentan-2-yl]carbamic acid
CID 90279481
N-[(3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate
CID 90279483
N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate
CID 90279568
[(2R,3R,4S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopropyl-1-hydroxypentan-2-yl]carbamic acid
CID 90279635
[(2R,3S,4S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopropyl-1-hydroxypentan-2-yl]carbamic acid
CID 90279636
N-[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopropyl-1-hydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate
CID 90279637
tert-butyl N-(5-amino-4-cyclopropyl-1,3-dihydroxypentan-2-yl)carbamate
CID 146428766
[(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropyl-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium
CID 158421483
tert-butyl N-[(2S,3S)-1-cyclopropyl-3,4-dihydroxybutan-2-yl]carbamate
CID 162125164

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium?
The IUPAC name of [(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium (CID 153050398) is [(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium.
What is the SMILES notation for [(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium?
The canonical SMILES for [(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium is CC(C)(C)OC(=O)N[C@H](CO)[C@H](O)[C@H](CN=[N+]=N)C1CC1.
What is the InChIKey of [(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium?
The InChIKey is VHLBRNNTNLJLGJ-GMTAPVOTSA-O. The full InChI is InChI=1S/C13H24N4O4/c1-13(2,3)21-12(20)16-10(7-18)11(19)9(6-15-17-14)8-4-5-8/h8-11,14,18-19H,4-7H2,1-3H3/p+1/t9-,10-,11-/m1/s1.
What are the key properties of [(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium?
[(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium has a molecular weight of 301.37 g/mol, XLogP of 0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-cyclopropyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]imino-iminoazanium is sourced from PubChem (CID 153050398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).