tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate

C17H34N2O11 — CID 58693661

IUPACtert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N)C(O)CO
InChIInChI=1S/C17H34N2O11/c1-17(2,3)30-16(27)19-7(4-20)11(24)14(8(23)5-21)29-15-10(18)13(26)12(25)9(6-22)28-15/h7-15,20-26H,4-6,18H2,1-3H3,(H,19,27)/t7?,8?,9?,10?,11-,12+,13-,14+,15+/m1/s1
InChIKeyUXGOTCCNHUIERD-NTPUIJBQSA-N
MW442.46 g/mol
LogP-4.26
Rot. Bonds9

About tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate

tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate (PubChem CID 58693661) has the molecular formula C17H34N2O11 and a molecular weight of 442.46 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate
PubChem CID58693661
Molecular FormulaC17H34N2O11
Molecular Weight442.46 g/mol
Exact Mass442.22
IUPAC Nametert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N)C(O)CO
InChIInChI=1S/C17H34N2O11/c1-17(2,3)30-16(27)19-7(4-20)11(24)14(8(23)5-21)29-15-10(18)13(26)12(25)9(6-22)28-15/h7-15,20-26H,4-6,18H2,1-3H3,(H,19,27)/t7?,8?,9?,10?,11-,12+,13-,14+,15+/m1/s1
InChIKeyUXGOTCCNHUIERD-NTPUIJBQSA-N
XLogP-4.26
TPSA224.42 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500442.46
LogP ≤ 5-4.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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CID 439271
N,N'-Diacetylchitobiose
CID 439544
beta-D-Manp-(1->4)-beta-D-GlcpNAc
CID 70698368
O-2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
CID 444514
2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose
CID 656944
2-(acetylamino)-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose
CID 439326
beta-D-Galp-(1->3)-beta-D-GlcpNAc
CID 10177989
beta-D-Galp-(1->3)-(alpha-L-Fucp-(1->4))-D-GlcpNAc
CID 22806751
alpha-D-GalpNAc-(1->3)-(alpha-L-Fucp-(1->2))-beta-D-Galp
CID 49852448
Sorbistins
CID 173742
[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid
CID 22833609
Lacto-N-biose
CID 440994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate (CID 58693661) is tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N)C(O)CO.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate?
The InChIKey is UXGOTCCNHUIERD-NTPUIJBQSA-N. The full InChI is InChI=1S/C17H34N2O11/c1-17(2,3)30-16(27)19-7(4-20)11(24)14(8(23)5-21)29-15-10(18)13(26)12(25)9(6-22)28-15/h7-15,20-26H,4-6,18H2,1-3H3,(H,19,27)/t7?,8?,9?,10?,11-,12+,13-,14+,15+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate?
tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate has a molecular weight of 442.46 g/mol, XLogP of -4.26, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]carbamate is sourced from PubChem (CID 58693661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).