methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

C16H24F3N3O5 — CID 86754853

IUPACmethyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C16H24F3N3O5/c1-4-6-22(7-5-2)13(23)12-11(21-15(25)16(17,18)19)9(20)8-10(27-12)14(24)26-3/h8-9,11-12H,4-7,20H2,1-3H3,(H,21,25)/t9-,11+,12+/m0/s1
InChIKeyJPDHVYJQDKVYGG-MVWJERBFSA-N
MW395.38 g/mol
LogP0.47
Rot. Bonds7

About methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 86754853) has the molecular formula C16H24F3N3O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID86754853
Molecular FormulaC16H24F3N3O5
Molecular Weight395.38 g/mol
Exact Mass395.17
IUPAC Namemethyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C16H24F3N3O5/c1-4-6-22(7-5-2)13(23)12-11(21-15(25)16(17,18)19)9(20)8-10(27-12)14(24)26-3/h8-9,11-12H,4-7,20H2,1-3H3,(H,21,25)/t9-,11+,12+/m0/s1
InChIKeyJPDHVYJQDKVYGG-MVWJERBFSA-N
XLogP0.47
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S)-4-amino-2-(diethylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 449380
(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 492420
(2R,3R,4S)-3-acetamido-4-amino-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505939
(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505942
(2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505947
(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
(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 506012
(2R,3R,4S)-4-amino-2-[bis(prop-2-en-1-yl)carbamoyl]-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 506013
(2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 492429
(4S,5R,6R)-5-Acetylamino-6-dipropylcarbamoyl-4-methylamino-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492421
(4R,5R,6R)-5-Acetylamino-4-amino-6-dipropylcarbamoyl-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492423

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 86754853) is methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate is CCCN(CCC)C(=O)[C@@H]1OC(C(=O)OC)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is JPDHVYJQDKVYGG-MVWJERBFSA-N. The full InChI is InChI=1S/C16H24F3N3O5/c1-4-6-22(7-5-2)13(23)12-11(21-15(25)16(17,18)19)9(20)8-10(27-12)14(24)26-3/h8-9,11-12H,4-7,20H2,1-3H3,(H,21,25)/t9-,11+,12+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 86754853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).