[[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate

C14H23N3O7 — CID 121487145

IUPAC[[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate
SMILESCNC(=O)N(/C=C(/C)C=O)[C@@H]1O[C@H](CO)[C@@H](NOC(C)=O)[C@H]1OC
InChIInChI=1S/C14H23N3O7/c1-8(6-18)5-17(14(21)15-3)13-12(22-4)11(10(7-19)23-13)16-24-9(2)20/h5-6,10-13,16,19H,7H2,1-4H3,(H,15,21)/b8-5-/t10-,11-,12-,13-/m1/s1
InChIKeyUPNSADSNNHGELS-ZJZFEFHWSA-N
MW345.35 g/mol
LogP-1.10
Rot. Bonds7

About [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate

[[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate (PubChem CID 121487145) has the molecular formula C14H23N3O7 and a molecular weight of 345.35 g/mol. Its IUPAC name is [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate.

Molecular Properties

Compound Name[[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate
PubChem CID121487145
Molecular FormulaC14H23N3O7
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Name[[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate
SMILESCNC(=O)N(/C=C(/C)C=O)[C@@H]1O[C@H](CO)[C@@H](NOC(C)=O)[C@H]1OC
InChIInChI=1S/C14H23N3O7/c1-8(6-18)5-17(14(21)15-3)13-12(22-4)11(10(7-19)23-13)16-24-9(2)20/h5-6,10-13,16,19H,7H2,1-4H3,(H,15,21)/b8-5-/t10-,11-,12-,13-/m1/s1
InChIKeyUPNSADSNNHGELS-ZJZFEFHWSA-N
XLogP-1.10
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate with MolForge

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Related Compounds

1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
CID 121487154
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
CID 121487165
1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
CID 121487117
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900733
1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487195
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900365
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 156640153
tert-butyl-hydroxy-dimethyl-λ4-sulfane;1-[5-(3-diethoxyphosphorylpropyl)oxolan-2-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea;methanol
CID 178052142
1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 121487271
[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 102375568
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide
CID 23380361
N-[(3R)-2,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
CID 174192360

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate?
The IUPAC name of [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate (CID 121487145) is [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate.
What is the SMILES notation for [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate?
The canonical SMILES for [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate is CNC(=O)N(/C=C(/C)C=O)[C@@H]1O[C@H](CO)[C@@H](NOC(C)=O)[C@H]1OC.
What is the InChIKey of [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate?
The InChIKey is UPNSADSNNHGELS-ZJZFEFHWSA-N. The full InChI is InChI=1S/C14H23N3O7/c1-8(6-18)5-17(14(21)15-3)13-12(22-4)11(10(7-19)23-13)16-24-9(2)20/h5-6,10-13,16,19H,7H2,1-4H3,(H,15,21)/b8-5-/t10-,11-,12-,13-/m1/s1.
What are the key properties of [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate?
[[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate has a molecular weight of 345.35 g/mol, XLogP of -1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate is sourced from PubChem (CID 121487145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).