tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride

C26H30ClNO2S — CID 131697882

IUPACtert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C26H29NO2S.ClH/c1-25(2,3)29-24(28)23(27)19-30-26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18,23H,19,27H2,1-3H3;1H/t23-;/m1./s1
InChIKeyQPOWWSICTUFREA-GNAFDRTKSA-N
MW456.05 g/mol
LogP5.80
Rot. Bonds7

About tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride

tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride (PubChem CID 131697882) has the molecular formula C26H30ClNO2S and a molecular weight of 456.05 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
PubChem CID131697882
Molecular FormulaC26H30ClNO2S
Molecular Weight456.05 g/mol
Exact Mass455.17
IUPAC Nametert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C26H29NO2S.ClH/c1-25(2,3)29-24(28)23(27)19-30-26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18,23H,19,27H2,1-3H3;1H/t23-;/m1./s1
InChIKeyQPOWWSICTUFREA-GNAFDRTKSA-N
XLogP5.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.05
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
(2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate
CID 56614370
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428
(2R)-2-amino-3-[(4-hydroxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 24860496
(2R)-2-amino-3-tritylsulfanylpropanamide;sulfuric acid
CID 170847509
(2R)-2-amino-3-[diphenyl-(4-phenylphenyl)methyl]sulfanylpropanoic acid
CID 51356551
(2R)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanamide
CID 71170093
7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
CID 158821781
tert-butyl 2-amino-3-trityloxypropanoate
CID 68760349
2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 71664710
tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
CID 66858791

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride (CID 131697882) is tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride is CC(C)(C)OC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride?
The InChIKey is QPOWWSICTUFREA-GNAFDRTKSA-N. The full InChI is InChI=1S/C26H29NO2S.ClH/c1-25(2,3)29-24(28)23(27)19-30-26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18,23H,19,27H2,1-3H3;1H/t23-;/m1./s1.
What are the key properties of tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride?
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride has a molecular weight of 456.05 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride is sourced from PubChem (CID 131697882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).