N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide

C14H27NO5 — CID 164782122

IUPACN-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide
SMILESCCC(=O)N[C@H]1C(OC(C)(C)C)C[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H27NO5/c1-5-10(17)15-11-9(20-14(2,3)4)6-8(7-16)12(18)13(11)19/h8-9,11-13,16,18-19H,5-7H2,1-4H3,(H,15,17)/t8-,9?,11+,12+,13-/m1/s1
InChIKeySNPMCGNEXVNTDD-GHQLJDSLSA-N
MW289.37 g/mol
LogP-0.20
Rot. Bonds4

About N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide

N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide (PubChem CID 164782122) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide
PubChem CID164782122
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC NameN-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide
SMILESCCC(=O)N[C@H]1C(OC(C)(C)C)C[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H27NO5/c1-5-10(17)15-11-9(20-14(2,3)4)6-8(7-16)12(18)13(11)19/h8-9,11-13,16,18-19H,5-7H2,1-4H3,(H,15,17)/t8-,9?,11+,12+,13-/m1/s1
InChIKeySNPMCGNEXVNTDD-GHQLJDSLSA-N
XLogP-0.20
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2R,3S,4R,6S)-2,3,6-trihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
CID 101009658
N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)thian-3-yl]propanamide
CID 126705030
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503
N-[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 11845328
N-[3-[2-[[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]methoxy]propan-2-yl]-2-hydroxy-4,6-bis(hydroxymethyl)cyclohexyl]acetamide
CID 154930003
N-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]acetamide
CID 92534288
N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
CID 162472455
4-(hydroxymethyl)-6-methoxycyclohexane-1,2,3-triol;methane
CID 159534501
N-(3,4-dihydroxycyclopentyl)propanamide
CID 170769048
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
4-[[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]amino]-4-oxobutanoic acid
CID 167048497
[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate
CID 59971088

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide?
The IUPAC name of N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide (CID 164782122) is N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide.
What is the SMILES notation for N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide?
The canonical SMILES for N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide is CCC(=O)N[C@H]1C(OC(C)(C)C)C[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide?
The InChIKey is SNPMCGNEXVNTDD-GHQLJDSLSA-N. The full InChI is InChI=1S/C14H27NO5/c1-5-10(17)15-11-9(20-14(2,3)4)6-8(7-16)12(18)13(11)19/h8-9,11-13,16,18-19H,5-7H2,1-4H3,(H,15,17)/t8-,9?,11+,12+,13-/m1/s1.
What are the key properties of N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide?
N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide has a molecular weight of 289.37 g/mol, XLogP of -0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide is sourced from PubChem (CID 164782122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).