methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate

C19H33N3O6S — CID 10574722

IUPACmethyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1CC([C@@H](NC(=O)OC(C)(C)C)C(C)C)=NO1
InChIInChI=1S/C19H33N3O6S/c1-11(2)15(21-18(25)27-19(3,4)5)13-10-14(28-22-13)16(23)20-12(8-9-29-7)17(24)26-6/h11-12,14-15H,8-10H2,1-7H3,(H,20,23)(H,21,25)/t12-,14-,15-/m0/s1
InChIKeyGBUGRGYCSPVJOK-QEJZJMRPSA-N
MW431.56 g/mol
LogP2.09
Rot. Bonds9

About methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 10574722) has the molecular formula C19H33N3O6S and a molecular weight of 431.56 g/mol. Its IUPAC name is methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID10574722
Molecular FormulaC19H33N3O6S
Molecular Weight431.56 g/mol
Exact Mass431.21
IUPAC Namemethyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@@H]1CC([C@@H](NC(=O)OC(C)(C)C)C(C)C)=NO1
InChIInChI=1S/C19H33N3O6S/c1-11(2)15(21-18(25)27-19(3,4)5)13-10-14(28-22-13)16(23)20-12(8-9-29-7)17(24)26-6/h11-12,14-15H,8-10H2,1-7H3,(H,20,23)(H,21,25)/t12-,14-,15-/m0/s1
InChIKeyGBUGRGYCSPVJOK-QEJZJMRPSA-N
XLogP2.09
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoate
CID 57363973
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71374557
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
methyl (2S)-2-[[(1R,2R,3S)-2-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-phenylcyclopropanecarbonyl]amino]-4-methylsulfanylbutanoate
CID 10531782
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate (CID 10574722) is methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@@H]1CC([C@@H](NC(=O)OC(C)(C)C)C(C)C)=NO1.
What is the InChIKey of methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is GBUGRGYCSPVJOK-QEJZJMRPSA-N. The full InChI is InChI=1S/C19H33N3O6S/c1-11(2)15(21-18(25)27-19(3,4)5)13-10-14(28-22-13)16(23)20-12(8-9-29-7)17(24)26-6/h11-12,14-15H,8-10H2,1-7H3,(H,20,23)(H,21,25)/t12-,14-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 431.56 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(5S)-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10574722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).