(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid

C14H21NO3S — CID 59627207

IUPAC(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
SMILESCC(C)(C)S(=O)N[C@](C)(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO3S/c1-13(2,3)19(18)15-14(4,10-12(16)17)11-8-6-5-7-9-11/h5-9,15H,10H2,1-4H3,(H,16,17)/t14-,19?/m1/s1
InChIKeyPFCRWJKBERQZFO-MJTSIZKDSA-N
MW283.39 g/mol
LogP2.43
Rot. Bonds5

About (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid

(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid (PubChem CID 59627207) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
PubChem CID59627207
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
SMILESCC(C)(C)S(=O)N[C@](C)(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO3S/c1-13(2,3)19(18)15-14(4,10-12(16)17)11-8-6-5-7-9-11/h5-9,15H,10H2,1-4H3,(H,16,17)/t14-,19?/m1/s1
InChIKeyPFCRWJKBERQZFO-MJTSIZKDSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(tert-butylsulfinylamino)-2-phenylbutanoic acid
CID 118565605
methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
CID 66579814
methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
CID 140758091
(3S)-3-(tert-butylsulfinylamino)-3-(2-methyl-1,2,4-triazol-3-yl)butanoic acid
CID 122538234
N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-2-phenylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 102290514
(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
CID 126569884
2-methyl-N-[(2R)-3-methyl-2-phenylbutan-2-yl]propane-2-sulfinamide
CID 15370362
(S)-N-[(1R)-1-diethylphosphoryl-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 135006095
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
3-(ethylamino)-3-(4-phenylphenyl)butanoic acid
CID 65233928
(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane
CID 90797903
(3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid
CID 53487571

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid?
The IUPAC name of (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid (CID 59627207) is (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid.
What is the SMILES notation for (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid?
The canonical SMILES for (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid is CC(C)(C)S(=O)N[C@](C)(CC(=O)O)c1ccccc1.
What is the InChIKey of (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid?
The InChIKey is PFCRWJKBERQZFO-MJTSIZKDSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-13(2,3)19(18)15-14(4,10-12(16)17)11-8-6-5-7-9-11/h5-9,15H,10H2,1-4H3,(H,16,17)/t14-,19?/m1/s1.
What are the key properties of (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid?
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid is sourced from PubChem (CID 59627207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).