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

C11H21NO7 — CID 174365508

IUPACmethyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate
SMILESCOC(=O)CCCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H21NO7/c1-18-7(14)3-2-4-12-8-10(16)9(15)6(5-13)19-11(8)17/h6,8-13,15-17H,2-5H2,1H3/t6-,8-,9-,10-,11?/m1/s1
InChIKeyIRSAPYJORUXHAY-FFLVSVRWSA-N
MW279.29 g/mol
LogP-2.67
Rot. Bonds6

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

methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate (PubChem CID 174365508) has the molecular formula C11H21NO7 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate
PubChem CID174365508
Molecular FormulaC11H21NO7
Molecular Weight279.29 g/mol
Exact Mass279.13
IUPAC Namemethyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate
SMILESCOC(=O)CCCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H21NO7/c1-18-7(14)3-2-4-12-8-10(16)9(15)6(5-13)19-11(8)17/h6,8-13,15-17H,2-5H2,1H3/t6-,8-,9-,10-,11?/m1/s1
InChIKeyIRSAPYJORUXHAY-FFLVSVRWSA-N
XLogP-2.67
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 5-2.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,4R,5S,6R)-3-(hexylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974837
(2R,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(propylamino)oxane-2,4,5-triol
CID 57353518
3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid
CID 59771520
methyl N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 140749767
2-amino-6-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155665651
2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155355915
(3R,5S)-3-(ethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70829993
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(13,13,13-triethoxytridecylamino)oxane-2,4,5-triol
CID 150285176
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
N-[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 71235358
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
4-oxo-N-[(2S,3R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
CID 58545355

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate?
The IUPAC name of methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate (CID 174365508) is methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate is COC(=O)CCCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate?
The InChIKey is IRSAPYJORUXHAY-FFLVSVRWSA-N. The full InChI is InChI=1S/C11H21NO7/c1-18-7(14)3-2-4-12-8-10(16)9(15)6(5-13)19-11(8)17/h6,8-13,15-17H,2-5H2,1H3/t6-,8-,9-,10-,11?/m1/s1.
What are the key properties of methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate?
methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate has a molecular weight of 279.29 g/mol, XLogP of -2.67, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate is sourced from PubChem (CID 174365508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).