tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

C38H54N4O10S — CID 11039985

IUPACtert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
SMILESCC(=O)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H54N4O10S/c1-25(43)50-28-17-15-27(16-18-28)23-30(41-36(48)52-38(5,6)7)34(46)39-29(20-22-53(9)49)33(45)40-31(24-26-13-11-10-12-14-26)35(47)42(8)21-19-32(44)51-37(2,3)4/h10-18,29-31H,19-24H2,1-9H3,(H,39,46)(H,40,45)(H,41,48)/t29-,30+,31+,53?/m1/s1
InChIKeyHVJJHFJKOBIHBT-DZPSGXNTSA-N
MW758.94 g/mol
LogP3.22
Rot. Bonds17

About tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (PubChem CID 11039985) has the molecular formula C38H54N4O10S and a molecular weight of 758.94 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
PubChem CID11039985
Molecular FormulaC38H54N4O10S
Molecular Weight758.94 g/mol
Exact Mass758.36
IUPAC Nametert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
SMILESCC(=O)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H54N4O10S/c1-25(43)50-28-17-15-27(16-18-28)23-30(41-36(48)52-38(5,6)7)34(46)39-29(20-22-53(9)49)33(45)40-31(24-26-13-11-10-12-14-26)35(47)42(8)21-19-32(44)51-37(2,3)4/h10-18,29-31H,19-24H2,1-9H3,(H,39,46)(H,40,45)(H,41,48)/t29-,30+,31+,53?/m1/s1
InChIKeyHVJJHFJKOBIHBT-DZPSGXNTSA-N
XLogP3.22
TPSA186.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.94
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate with MolForge

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Related Compounds

tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 10930841
methyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 11146804
octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 11115544
dodecyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 10887360
tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 10886853
tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 96521336
benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 25092307
benzyl 3-[[(2S)-2-[[(2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 11814875
tert-butyl N-[(2S)-1-[2-methoxyethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385223
tert-butyl N-[(2S)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 11753771
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
CID 22951765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?
The IUPAC name of tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (CID 11039985) is tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is CC(=O)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?
The InChIKey is HVJJHFJKOBIHBT-DZPSGXNTSA-N. The full InChI is InChI=1S/C38H54N4O10S/c1-25(43)50-28-17-15-27(16-18-28)23-30(41-36(48)52-38(5,6)7)34(46)39-29(20-22-53(9)49)33(45)40-31(24-26-13-11-10-12-14-26)35(47)42(8)21-19-32(44)51-37(2,3)4/h10-18,29-31H,19-24H2,1-9H3,(H,39,46)(H,40,45)(H,41,48)/t29-,30+,31+,53?/m1/s1.
What are the key properties of tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?
tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate has a molecular weight of 758.94 g/mol, XLogP of 3.22, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 11039985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).