benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane

C46H66N2O9S3 — CID 161492564

IUPACbenzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane
SMILESC.C.CC(C)(C)OC(=O)CC(COS(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.CC(C)(C)OC(=O)CC(N)CSc1ccccc1.Sc1ccccc1.[H][2H]
InChIInChI=1S/C24H29NO7S.C14H21NO2S.C6H6S.2CH4.H2/c1-24(2,3)32-22(26)13-16(14-31-33(4,28)29)25-23(27)30-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21;1-14(2,3)17-13(16)9-11(15)10-18-12-7-5-4-6-8-12;7-6-4-2-1-3-5-6;;;/h5-12,16,21H,13-15H2,1-4H3,(H,25,27);4-8,11H,9-10,15H2,1-3H3;1-5,7H;2*1H4;1H/i;;;;;1+1
InChIKeyWFUPTMLPWHIGSG-PUQAOBSFSA-N
MW888.25 g/mol
LogP9.93
Rot. Bonds13

About benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane

benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane (PubChem CID 161492564) has the molecular formula C46H66N2O9S3 and a molecular weight of 888.25 g/mol. Its IUPAC name is benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane.

Molecular Properties

Compound Namebenzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane
PubChem CID161492564
Molecular FormulaC46H66N2O9S3
Molecular Weight888.25 g/mol
Exact Mass887.40
IUPAC Namebenzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane
SMILESC.C.CC(C)(C)OC(=O)CC(COS(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.CC(C)(C)OC(=O)CC(N)CSc1ccccc1.Sc1ccccc1.[H][2H]
InChIInChI=1S/C24H29NO7S.C14H21NO2S.C6H6S.2CH4.H2/c1-24(2,3)32-22(26)13-16(14-31-33(4,28)29)25-23(27)30-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21;1-14(2,3)17-13(16)9-11(15)10-18-12-7-5-4-6-8-12;7-6-4-2-1-3-5-6;;;/h5-12,16,21H,13-15H2,1-4H3,(H,25,27);4-8,11H,9-10,15H2,1-3H3;1-5,7H;2*1H4;1H/i;;;;;1+1
InChIKeyWFUPTMLPWHIGSG-PUQAOBSFSA-N
XLogP9.93
TPSA160.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.25
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid
CID 175912317
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845929
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845928
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549

Frequently Asked Questions

What is the IUPAC name of benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane?
The IUPAC name of benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane (CID 161492564) is benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane.
What is the SMILES notation for benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane?
The canonical SMILES for benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane is C.C.CC(C)(C)OC(=O)CC(COS(C)(=O)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.CC(C)(C)OC(=O)CC(N)CSc1ccccc1.Sc1ccccc1.[H][2H].
What is the InChIKey of benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane?
The InChIKey is WFUPTMLPWHIGSG-PUQAOBSFSA-N. The full InChI is InChI=1S/C24H29NO7S.C14H21NO2S.C6H6S.2CH4.H2/c1-24(2,3)32-22(26)13-16(14-31-33(4,28)29)25-23(27)30-15-21-19-11-7-5-9-17(19)18-10-6-8-12-20(18)21;1-14(2,3)17-13(16)9-11(15)10-18-12-7-5-4-6-8-12;7-6-4-2-1-3-5-6;;;/h5-12,16,21H,13-15H2,1-4H3,(H,25,27);4-8,11H,9-10,15H2,1-3H3;1-5,7H;2*1H4;1H/i;;;;;1+1.
What are the key properties of benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane?
benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane has a molecular weight of 888.25 g/mol, XLogP of 9.93, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;tert-butyl 3-amino-4-phenylsulfanylbutanoate;tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfonyloxybutanoate;deuterium monohydride;methane is sourced from PubChem (CID 161492564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).