methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate

C14H25NO9 — CID 101220012

IUPACmethyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate
SMILESCOC(=O)C(C)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO9/c1-7(13(21)22-2)5-9(17)15-3-4-23-14-12(20)11(19)10(18)8(6-16)24-14/h7-8,10-12,14,16,18-20H,3-6H2,1-2H3,(H,15,17)/t7?,8-,10-,11+,12+,14+/m1/s1
InChIKeyPUBRPVPLPMRVKV-IGXHOCIJSA-N
MW351.35 g/mol
LogP-2.88
Rot. Bonds8

About methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate

methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate (PubChem CID 101220012) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate
PubChem CID101220012
Molecular FormulaC14H25NO9
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Namemethyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate
SMILESCOC(=O)C(C)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO9/c1-7(13(21)22-2)5-9(17)15-3-4-23-14-12(20)11(19)10(18)8(6-16)24-14/h7-8,10-12,14,16,18-20H,3-6H2,1-2H3,(H,15,17)/t7?,8-,10-,11+,12+,14+/m1/s1
InChIKeyPUBRPVPLPMRVKV-IGXHOCIJSA-N
XLogP-2.88
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 135337844
2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-propan-2-ylamino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide
CID 164830282
2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide
CID 142610328
(2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 155384501
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
tert-butyl N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
CID 10860275
N-(2-aminoethyl)-8-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonanamide
CID 18609356
3-[3-[3-oxo-3-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 167319513
N-(2-aminoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 10664588
16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
CID 102511617
3-[3-[3-oxo-3-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propoxy]-N-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 147702843
2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide
CID 177289168

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate?
The IUPAC name of methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate (CID 101220012) is methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate.
What is the SMILES notation for methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate?
The canonical SMILES for methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate is COC(=O)C(C)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate?
The InChIKey is PUBRPVPLPMRVKV-IGXHOCIJSA-N. The full InChI is InChI=1S/C14H25NO9/c1-7(13(21)22-2)5-9(17)15-3-4-23-14-12(20)11(19)10(18)8(6-16)24-14/h7-8,10-12,14,16,18-20H,3-6H2,1-2H3,(H,15,17)/t7?,8-,10-,11+,12+,14+/m1/s1.
What are the key properties of methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate?
methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate has a molecular weight of 351.35 g/mol, XLogP of -2.88, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate is sourced from PubChem (CID 101220012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).