methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate

C16H27N3O5 — CID 141256877

IUPACmethyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)[C@H](CN2C[C@@H](C)O[C@@H](C)C2)O1
InChIInChI=1S/C16H27N3O5/c1-9-6-19(7-10(2)23-9)8-14-15(18-11(3)20)12(17)5-13(24-14)16(21)22-4/h5,9-10,12,14-15H,6-8,17H2,1-4H3,(H,18,20)/t9-,10+,12-,14-,15+/m0/s1
InChIKeyOMVCOSIEUKEUTQ-VZBCLDGYSA-N
MW341.41 g/mol
LogP-0.62
Rot. Bonds4

About methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 141256877) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID141256877
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Namemethyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)[C@H](CN2C[C@@H](C)O[C@@H](C)C2)O1
InChIInChI=1S/C16H27N3O5/c1-9-6-19(7-10(2)23-9)8-14-15(18-11(3)20)12(17)5-13(24-14)16(21)22-4/h5,9-10,12,14-15H,6-8,17H2,1-4H3,(H,18,20)/t9-,10+,12-,14-,15+/m0/s1
InChIKeyOMVCOSIEUKEUTQ-VZBCLDGYSA-N
XLogP-0.62
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505948
(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505950
(4S,5R,6R)-5-Acetylamino-6-dipropylcarbamoyl-4-methylamino-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492421
(4S,5R,6R)-4-Amino-6-dipropylcarbamoyl-5-propionylamino-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492427
(4S,5R,6R)-5-Acetylamino-6-dipropylcarbamoyl-4-ethylamino-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492422
(4S,5R,6R)-4-azido-6-(dipropylcarbamoyl)-5-(2,2,2-trifluoroacetylamino)-5,6-dihydro-4H-pyran-2-carboxylic acid, methyl ester
CID 86754852
(4S,5R,6R)-4-amino-6-(dipropylcarbamoyl)-5-(2,2,2-trifluoroacetylamino)-5,6-dihydro-4H-pyran-2-carboxylic acid, methyl ester
CID 86754853
(2,2,2-trifluoroacetyl) (2R,3R,4S)-3-acetamido-4-amino-2-[2-hydroxyethyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 88206464
(2,2,2-trifluoroacetyl) (2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 88206492
(2,2,2-trifluoroacetyl) (2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 88206577
(2,2,2-trifluoroacetyl) (2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 88207546
(2,2,2-trifluoroacetyl) (2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 88207866

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 141256877) is methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)[C@H](CN2C[C@@H](C)O[C@@H](C)C2)O1.
What is the InChIKey of methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is OMVCOSIEUKEUTQ-VZBCLDGYSA-N. The full InChI is InChI=1S/C16H27N3O5/c1-9-6-19(7-10(2)23-9)8-14-15(18-11(3)20)12(17)5-13(24-14)16(21)22-4/h5,9-10,12,14-15H,6-8,17H2,1-4H3,(H,18,20)/t9-,10+,12-,14-,15+/m0/s1.
What are the key properties of methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 341.41 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-3-acetamido-4-amino-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 141256877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).