tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate

C29H32F3N3O4S — CID 144733423

IUPACtert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate
SMILESCc1cc(CCN[C@@H](C)C(=O)OC(C)(C)C)cc(F)c1-n1c(N(C)S)c(C(=O)c2ccc(F)cc2F)ccc1=O
InChIInChI=1S/C29H32F3N3O4S/c1-16-13-18(11-12-33-17(2)28(38)39-29(3,4)5)14-23(32)25(16)35-24(36)10-9-21(27(35)34(6)40)26(37)20-8-7-19(30)15-22(20)31/h7-10,13-15,17,33,40H,11-12H2,1-6H3/t17-/m0/s1
InChIKeyXPHGXKAPOLDODN-KRWDZBQOSA-N
MW575.65 g/mol
LogP4.94
Rot. Bonds9

About tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate

tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate (PubChem CID 144733423) has the molecular formula C29H32F3N3O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate
PubChem CID144733423
Molecular FormulaC29H32F3N3O4S
Molecular Weight575.65 g/mol
Exact Mass575.21
IUPAC Nametert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate
SMILESCc1cc(CCN[C@@H](C)C(=O)OC(C)(C)C)cc(F)c1-n1c(N(C)S)c(C(=O)c2ccc(F)cc2F)ccc1=O
InChIInChI=1S/C29H32F3N3O4S/c1-16-13-18(11-12-33-17(2)28(38)39-29(3,4)5)14-23(32)25(16)35-24(36)10-9-21(27(35)34(6)40)26(37)20-8-7-19(30)15-22(20)31/h7-10,13-15,17,33,40H,11-12H2,1-6H3/t17-/m0/s1
InChIKeyXPHGXKAPOLDODN-KRWDZBQOSA-N
XLogP4.94
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.65
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-4-methylpentanoate
CID 42605871
2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 74818755
(2S)-2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-2-(4-fluorophenyl)acetic acid
CID 42606686
tert-butyl (2R)-2-[(5-fluoro-2-methylbenzoyl)amino]propanoate
CID 81003388
2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethyl acetate
CID 58138996
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate
CID 156632011
2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-methylpropanoic acid
CID 66922904
cyclopentyl (2S)-2-[[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67445477
ethyl 2-[2-(3-fluorophenyl)ethylamino]propanoate
CID 55134787
tert-butyl (2R)-2-[(5-fluoro-2-hydroxybenzoyl)-methylamino]propanoate
CID 124608391
3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]propyl acetate
CID 143854875
tert-butyl 2-(2-aminoethylamino)propanoate
CID 66338502

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate (CID 144733423) is tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate is Cc1cc(CCN[C@@H](C)C(=O)OC(C)(C)C)cc(F)c1-n1c(N(C)S)c(C(=O)c2ccc(F)cc2F)ccc1=O.
What is the InChIKey of tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate?
The InChIKey is XPHGXKAPOLDODN-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H32F3N3O4S/c1-16-13-18(11-12-33-17(2)28(38)39-29(3,4)5)14-23(32)25(16)35-24(36)10-9-21(27(35)34(6)40)26(37)20-8-7-19(30)15-22(20)31/h7-10,13-15,17,33,40H,11-12H2,1-6H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate?
tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate has a molecular weight of 575.65 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[4-[3-(2,4-difluorobenzoyl)-2-[methyl(sulfanyl)amino]-6-oxo-1-pyridinyl]-3-fluoro-5-methylphenyl]ethylamino]propanoate is sourced from PubChem (CID 144733423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).