(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide

C14H22N2O2S — CID 119327234

IUPAC(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1cccc(CS(=O)C(C)(C)C)c1
InChIInChI=1S/C14H22N2O2S/c1-10(15)13(17)16-12-7-5-6-11(8-12)9-19(18)14(2,3)4/h5-8,10H,9,15H2,1-4H3,(H,16,17)/t10-,19?/m0/s1
InChIKeyVDPOAPZDKJNKOD-IHBJSSOOSA-N
MW282.41 g/mol
LogP2.02
Rot. Bonds4

About (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide

(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide (PubChem CID 119327234) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
PubChem CID119327234
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1cccc(CS(=O)C(C)(C)C)c1
InChIInChI=1S/C14H22N2O2S/c1-10(15)13(17)16-12-7-5-6-11(8-12)9-19(18)14(2,3)4/h5-8,10H,9,15H2,1-4H3,(H,16,17)/t10-,19?/m0/s1
InChIKeyVDPOAPZDKJNKOD-IHBJSSOOSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide 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-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]pentanamide
CID 119327254
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide
CID 119134253
2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
CID 119789984
1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea
CID 95629055
(2S)-2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]propanamide;hydrochloride
CID 119333857
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86960863
(2S)-2-amino-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 61145682
3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride
CID 120610897
(2R)-2-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306295
methyl 2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetate;hydrochloride
CID 119322800

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide (CID 119327234) is (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide is C[C@H](N)C(=O)Nc1cccc(CS(=O)C(C)(C)C)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide?
The InChIKey is VDPOAPZDKJNKOD-IHBJSSOOSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(15)13(17)16-12-7-5-6-11(8-12)9-19(18)14(2,3)4/h5-8,10H,9,15H2,1-4H3,(H,16,17)/t10-,19?/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide?
(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide has a molecular weight of 282.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide is sourced from PubChem (CID 119327234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).