(2S)-2-amino-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid

(2S)-2-amino-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid

CAS: 127348-02-1

Formula: C11H15NO2S

SMILES: CC1=CC=C(CSC[C@@H](N)C(O)=O)C=C1

IUPAC: (2S)-2-amino-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid

InChI: InChI=1S/C11H15NO2S/c1-8-2-4-9(5-3-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1

Composition: C (58.64%), H (6.71%), N (6.22%), O (14.20%), S (14.23%)

Molar Mass: 225.31

Atom Count: 30

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	225.082349901
Formal Charge	0
FSP3	0.36
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	QOAPFSZIUBUTNW-SNVBAGLBSA-N
Lipinski's Rule of Five	1
Molar Refractivity	62.58
Topological Polar Surface Area	63.32
Polarizability	24.56
Ring Count	1
Rotatable Bond Count	5

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