(3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide

C14H25FN2O6 — CID 71120937

IUPAC(3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCCCCNC(=O)C1O[C@H](CNC(=O)[C@H](C)F)C(O)C(O)[C@@H]1O
InChIInChI=1S/C14H25FN2O6/c1-3-4-5-16-14(22)12-11(20)10(19)9(18)8(23-12)6-17-13(21)7(2)15/h7-12,18-20H,3-6H2,1-2H3,(H,16,22)(H,17,21)/t7-,8+,9?,10?,11-,12?/m0/s1
InChIKeyAOITUEFUSLONBA-NCTMPGRTSA-N
MW336.36 g/mol
LogP-1.77
Rot. Bonds7

About (3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide

(3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide (PubChem CID 71120937) has the molecular formula C14H25FN2O6 and a molecular weight of 336.36 g/mol. Its IUPAC name is (3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide.

Molecular Properties

Compound Name(3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide
PubChem CID71120937
Molecular FormulaC14H25FN2O6
Molecular Weight336.36 g/mol
Exact Mass336.17
IUPAC Name(3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCCCCNC(=O)C1O[C@H](CNC(=O)[C@H](C)F)C(O)C(O)[C@@H]1O
InChIInChI=1S/C14H25FN2O6/c1-3-4-5-16-14(22)12-11(20)10(19)9(18)8(23-12)6-17-13(21)7(2)15/h7-12,18-20H,3-6H2,1-2H3,(H,16,22)(H,17,21)/t7-,8+,9?,10?,11-,12?/m0/s1
InChIKeyAOITUEFUSLONBA-NCTMPGRTSA-N
XLogP-1.77
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 5-1.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methylamide
CID 44282680
(R)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methylamide
CID 44334964
(S)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methylamide
CID 44335067
(2S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44335204
(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)oxane-2-carboxamide
CID 44335469
(2R)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44335507
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44354543
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
CID 44354635
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
CID 44354662
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide
CID 44354808
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44354845
(2R,3R,4S,5S,6R)-N-cyclopropyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 44354927

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide?
The IUPAC name of (3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide (CID 71120937) is (3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide.
What is the SMILES notation for (3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide?
The canonical SMILES for (3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide is CCCCNC(=O)C1O[C@H](CNC(=O)[C@H](C)F)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide?
The InChIKey is AOITUEFUSLONBA-NCTMPGRTSA-N. The full InChI is InChI=1S/C14H25FN2O6/c1-3-4-5-16-14(22)12-11(20)10(19)9(18)8(23-12)6-17-13(21)7(2)15/h7-12,18-20H,3-6H2,1-2H3,(H,16,22)(H,17,21)/t7-,8+,9?,10?,11-,12?/m0/s1.
What are the key properties of (3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide?
(3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide has a molecular weight of 336.36 g/mol, XLogP of -1.77, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-butyl-6-[[[(2S)-2-fluoropropanoyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxamide is sourced from PubChem (CID 71120937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).