(3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane

C36H68N4O2S3-2 — CID 158183778

IUPAC(3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane
SMILESC.C.C.C.C.C.C.CC(C)(C)SC(=O)[C@@H](N)CS.N[C@@H](CS)C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH2-].[NH2-]
InChIInChI=1S/C22H21NOS.C7H15NOS2.7CH4.2H2N/c23-20(16-25)21(24)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-7(2,3)11-6(9)5(8)4-10;;;;;;;;;/h1-15,20,25H,16,23H2;5,10H,4,8H2,1-3H3;7*1H4;2*1H2/q;;;;;;;;;2*-1/t20-;5-;;;;;;;;;/m00........./s1
InChIKeyATWFNZBHVVTBJF-HFDWFLAISA-N
MW685.17 g/mol
LogP11.04
Rot. Bonds8

About (3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane

(3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane (PubChem CID 158183778) has the molecular formula C36H68N4O2S3-2 and a molecular weight of 685.17 g/mol. Its IUPAC name is (3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane.

Molecular Properties

Compound Name(3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane
PubChem CID158183778
Molecular FormulaC36H68N4O2S3-2
Molecular Weight685.17 g/mol
Exact Mass684.45
IUPAC Name(3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane
SMILESC.C.C.C.C.C.C.CC(C)(C)SC(=O)[C@@H](N)CS.N[C@@H](CS)C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH2-].[NH2-]
InChIInChI=1S/C22H21NOS.C7H15NOS2.7CH4.2H2N/c23-20(16-25)21(24)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-7(2,3)11-6(9)5(8)4-10;;;;;;;;;/h1-15,20,25H,16,23H2;5,10H,4,8H2,1-3H3;7*1H4;2*1H2/q;;;;;;;;;2*-1/t20-;5-;;;;;;;;;/m00........./s1
InChIKeyATWFNZBHVVTBJF-HFDWFLAISA-N
XLogP11.04
TPSA153.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.17
LogP ≤ 511.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4,4,4-triphenylbutanethioic S-acid
CID 88738633
(3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one
CID 53879325
7-Amino-1-tritylsulfanyl-heptan-2-one
CID 67006851
3,4-Diamino-3,6-bis(tritylsulfanyl)hexan-2-one
CID 68641212
2-Amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride
CID 70401629
2-Amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one
CID 70401630
(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride
CID 70401632
(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one
CID 70401633
3-Amino-4-tritylsulfanylbutan-2-one
CID 85507884
(4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one
CID 88692265
2-Amino-1-cyclononyl-3-tritylsulfanylpropan-1-one
CID 118477097
2-Amino-4-ethyl-1-tritylsulfanyloctan-3-one
CID 118477113

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane?
The IUPAC name of (3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane (CID 158183778) is (3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane.
What is the SMILES notation for (3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane?
The canonical SMILES for (3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane is C.C.C.C.C.C.C.CC(C)(C)SC(=O)[C@@H](N)CS.N[C@@H](CS)C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH2-].[NH2-].
What is the InChIKey of (3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane?
The InChIKey is ATWFNZBHVVTBJF-HFDWFLAISA-N. The full InChI is InChI=1S/C22H21NOS.C7H15NOS2.7CH4.2H2N/c23-20(16-25)21(24)22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-7(2,3)11-6(9)5(8)4-10;;;;;;;;;/h1-15,20,25H,16,23H2;5,10H,4,8H2,1-3H3;7*1H4;2*1H2/q;;;;;;;;;2*-1/t20-;5-;;;;;;;;;/m00........./s1.
What are the key properties of (3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane?
(3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane has a molecular weight of 685.17 g/mol, XLogP of 11.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one;azanide;S-tert-butyl (2S)-2-amino-3-sulfanylpropanethioate;methane is sourced from PubChem (CID 158183778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).