[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

C20H23N3O5S — CID 8636637

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)no1
InChIInChI=1S/C20H23N3O5S/c1-12-10-16(23-28-12)22-19(25)13(2)29-11-17(24)27-18(14-6-4-3-5-7-14)20(26)21-15-8-9-15/h3-7,10,13,15,18H,8-9,11H2,1-2H3,(H,21,26)(H,22,23,25)/t13-,18+/m1/s1
InChIKeyMKFMQRWNQZPGFT-ACJLOTCBSA-N
MW417.49 g/mol
LogP2.61
Rot. Bonds9

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 8636637) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID8636637
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)no1
InChIInChI=1S/C20H23N3O5S/c1-12-10-16(23-28-12)22-19(25)13(2)29-11-17(24)27-18(14-6-4-3-5-7-14)20(26)21-15-8-9-15/h3-7,10,13,15,18H,8-9,11H2,1-2H3,(H,21,26)(H,22,23,25)/t13-,18+/m1/s1
InChIKeyMKFMQRWNQZPGFT-ACJLOTCBSA-N
XLogP2.61
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17408045
(2R)-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40714205
2-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119478913
phenacyl 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953628
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 8858502
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7952600
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43002731
(2R)-2-benzylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9459484
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 3-benzamidobutanoate
CID 55450290
2-[2-[(2-amino-2-phenylethyl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119529575
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 40607845
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(2-phenylhydrazinyl)ethyl]sulfanylpropanamide
CID 78774726

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (CID 8636637) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is Cc1cc(NC(=O)[C@@H](C)SCC(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)no1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is MKFMQRWNQZPGFT-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-12-10-16(23-28-12)22-19(25)13(2)29-11-17(24)27-18(14-6-4-3-5-7-14)20(26)21-15-8-9-15/h3-7,10,13,15,18H,8-9,11H2,1-2H3,(H,21,26)(H,22,23,25)/t13-,18+/m1/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 417.49 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 8636637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).