(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide

C13H20N2O2S — CID 103796473

IUPAC(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
SMILESCS(=O)CCCNC(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-18(17)9-5-8-15-13(16)12(14)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10,14H2,1H3,(H,15,16)/t12-,18?/m1/s1
InChIKeyPYMOJQZCTSWMRI-GKOGFXNCSA-N
MW268.38 g/mol
LogP0.44
Rot. Bonds7

About (2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide

(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide (PubChem CID 103796473) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
PubChem CID103796473
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
SMILESCS(=O)CCCNC(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-18(17)9-5-8-15-13(16)12(14)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10,14H2,1H3,(H,15,16)/t12-,18?/m1/s1
InChIKeyPYMOJQZCTSWMRI-GKOGFXNCSA-N
XLogP0.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328
(2S)-2-amino-N-(5-methylhexyl)-3-phenylpropanamide
CID 81433070
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid
CID 91746319
2-amino-N-(3-cyclopropylpropyl)-3-phenylpropanamide
CID 113264265
2-amino-N-[3-(diethylamino)propyl]-3-phenylpropanamide
CID 24696027
(2S)-2-amino-3-phenyl-N-(5,5,5-trifluoropentyl)propanamide
CID 115519520
(2R)-2-amino-N-(5-methoxypentyl)-3-phenylpropanamide
CID 103796033
(2S)-2-amino-N-(3-methylbutyl)-3-phenylpropanamide
CID 10399143

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide (CID 103796473) is (2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide is CS(=O)CCCNC(=O)[C@H](N)Cc1ccccc1.
What is the InChIKey of (2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide?
The InChIKey is PYMOJQZCTSWMRI-GKOGFXNCSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-18(17)9-5-8-15-13(16)12(14)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10,14H2,1H3,(H,15,16)/t12-,18?/m1/s1.
What are the key properties of (2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide?
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide has a molecular weight of 268.38 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 103796473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).