(2S)-2-amino-4,4,4-triphenylbutanethioic S-acid

C22H21NOS — CID 88738633

IUPAC(2S)-2-amino-4,4,4-triphenylbutanethioic S-acid
SMILESN[C@@H](CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)S
InChIInChI=1S/C22H21NOS/c23-20(21(24)25)16-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
InChIKeyKQKQVTKDWLMYCW-FQEVSTJZSA-N
MW347.48 g/mol
LogP4.19
Rot. Bonds6

About (2S)-2-amino-4,4,4-triphenylbutanethioic S-acid

(2S)-2-amino-4,4,4-triphenylbutanethioic S-acid (PubChem CID 88738633) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is (2S)-2-amino-4,4,4-triphenylbutanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-amino-4,4,4-triphenylbutanethioic S-acid
PubChem CID88738633
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name(2S)-2-amino-4,4,4-triphenylbutanethioic S-acid
SMILESN[C@@H](CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)S
InChIInChI=1S/C22H21NOS/c23-20(21(24)25)16-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
InChIKeyKQKQVTKDWLMYCW-FQEVSTJZSA-N
XLogP4.19
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-Amino-1,4-diphenyl-butan-2-one
CID 461252
(3R)-3-Methyl-L-phenylalanyl-[peptidyl carrier-protein]
CID 172636051
3,3,3-Triphenylpropanoic acid amide
CID 9882824
(2S)-2-amino-3-phenylpropanethioic S-acid
CID 53819914
2-amino-3-phenylpropanethioic S-acid
CID 76075073
2-Fluoro-3,3,3-triphenylpropanamide
CID 141026997
5-Amino-2,2-diphenylcyclopentan-1-one;hydrochloride
CID 24191511
2-Methyl-3,3,3-triphenylpropanamide
CID 5228721
4,4,4-Triphenylbutanamide
CID 10215075
3-Amino-1,4-diphenylbutan-2-one
CID 20792391
2-acetamido-4,4,4-triphenylbutanethioic S-acid
CID 21322442
4-amino-5-phenylpentanethioic S-acid
CID 21656777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4,4,4-triphenylbutanethioic S-acid?
The IUPAC name of (2S)-2-amino-4,4,4-triphenylbutanethioic S-acid (CID 88738633) is (2S)-2-amino-4,4,4-triphenylbutanethioic S-acid.
What is the SMILES notation for (2S)-2-amino-4,4,4-triphenylbutanethioic S-acid?
The canonical SMILES for (2S)-2-amino-4,4,4-triphenylbutanethioic S-acid is N[C@@H](CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)S.
What is the InChIKey of (2S)-2-amino-4,4,4-triphenylbutanethioic S-acid?
The InChIKey is KQKQVTKDWLMYCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21NOS/c23-20(21(24)25)16-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-4,4,4-triphenylbutanethioic S-acid?
(2S)-2-amino-4,4,4-triphenylbutanethioic S-acid has a molecular weight of 347.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4,4,4-triphenylbutanethioic S-acid is sourced from PubChem (CID 88738633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).