[(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate

C19H27N3O6S — CID 74763348

IUPAC[(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@H](OC(=O)c1cccnc1)C(C)(C)CO
InChIInChI=1S/C19H27N3O6S/c1-13(24)29-10-9-21-15(25)6-8-22-17(26)16(19(2,3)12-23)28-18(27)14-5-4-7-20-11-14/h4-5,7,11,16,23H,6,8-10,12H2,1-3H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyPQKQZDBMSIXYRX-INIZCTEOSA-N
MW425.51 g/mol
LogP0.53
Rot. Bonds11

About [(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate

[(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate (PubChem CID 74763348) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is [(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate
PubChem CID74763348
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name[(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@H](OC(=O)c1cccnc1)C(C)(C)CO
InChIInChI=1S/C19H27N3O6S/c1-13(24)29-10-9-21-15(25)6-8-22-17(26)16(19(2,3)12-23)28-18(27)14-5-4-7-20-11-14/h4-5,7,11,16,23H,6,8-10,12H2,1-3H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyPQKQZDBMSIXYRX-INIZCTEOSA-N
XLogP0.53
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
CID 156904694
[(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane
CID 144631614
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] benzenecarbothioate
CID 87127654
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;pyridine-3-carboxamide
CID 174858476
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2355110
N-[2-(4-methoxyphenoxy)ethyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110415100
[2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
CID 90215069
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] 2-chloroethanethioate
CID 11314233
(111C)methyl pyridine-3-carboxylate
CID 11309537
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid
CID 74762667
[(2R)-1-anilino-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413930

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate (CID 74763348) is [(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate is CC(=O)SCCNC(=O)CCNC(=O)[C@H](OC(=O)c1cccnc1)C(C)(C)CO.
What is the InChIKey of [(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate?
The InChIKey is PQKQZDBMSIXYRX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-13(24)29-10-9-21-15(25)6-8-22-17(26)16(19(2,3)12-23)28-18(27)14-5-4-7-20-11-14/h4-5,7,11,16,23H,6,8-10,12H2,1-3H3,(H,21,25)(H,22,26)/t16-/m0/s1.
What are the key properties of [(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate?
[(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 0.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 74763348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).