2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate

C17H36N2O7 — CID 146337651

IUPAC2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate
SMILESCCC(O)CC(O)C(CNCC(O)C(O)CO)NC(=O)OC(C)(C)CC
InChIInChI=1S/C17H36N2O7/c1-5-11(21)7-13(22)12(8-18-9-14(23)15(24)10-20)19-16(25)26-17(3,4)6-2/h11-15,18,20-24H,5-10H2,1-4H3,(H,19,25)
InChIKeyDPAHDZKRTCNTME-UHFFFAOYSA-N
MW380.48 g/mol
LogP-0.90
Rot. Bonds13

About 2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate

2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate (PubChem CID 146337651) has the molecular formula C17H36N2O7 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate
PubChem CID146337651
Molecular FormulaC17H36N2O7
Molecular Weight380.48 g/mol
Exact Mass380.25
IUPAC Name2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate
SMILESCCC(O)CC(O)C(CNCC(O)C(O)CO)NC(=O)OC(C)(C)CC
InChIInChI=1S/C17H36N2O7/c1-5-11(21)7-13(22)12(8-18-9-14(23)15(24)10-20)19-16(25)26-17(3,4)6-2/h11-15,18,20-24H,5-10H2,1-4H3,(H,19,25)
InChIKeyDPAHDZKRTCNTME-UHFFFAOYSA-N
XLogP-0.90
TPSA151.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 5-0.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2,4,4-trimethylpentan-2-yl N-[3,5-dihydroxy-6,6,8,8-tetramethyl-1-(2,3,4-trihydroxybutylamino)nonan-2-yl]carbamate
CID 123823204
1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 146337570
2,4,4-trimethylhexan-2-yl N-[6-ethyl-3,5-dihydroxy-6,8,8-trimethyl-1-(2,3,4-trihydroxybutoxy)nonan-2-yl]carbamate
CID 123646871
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 56982926
tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
CID 11368909
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
2-methylbutan-2-yl N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672155
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate?
The IUPAC name of 2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate (CID 146337651) is 2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate.
What is the SMILES notation for 2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate?
The canonical SMILES for 2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate is CCC(O)CC(O)C(CNCC(O)C(O)CO)NC(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate?
The InChIKey is DPAHDZKRTCNTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O7/c1-5-11(21)7-13(22)12(8-18-9-14(23)15(24)10-20)19-16(25)26-17(3,4)6-2/h11-15,18,20-24H,5-10H2,1-4H3,(H,19,25).
What are the key properties of 2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate?
2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate has a molecular weight of 380.48 g/mol, XLogP of -0.90, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl N-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]carbamate is sourced from PubChem (CID 146337651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).