3-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-methylpropanoic acid

3-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-methylpropanoic acid

CAS: 6852-42-2

Formula: C7H13NO4S

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

IUPAC: 3-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-methylpropanoic acid

InChI: InChI=1S/C7H13NO4S/c1-4(6(9)10)2-13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1

Composition: C (40.57%), H (6.32%), N (6.76%), O (30.88%), S (15.47%)

Molar Mass: 207.24

Atom Count: 26

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	2
Exact Mass	207.056529077
Formal Charge	0
FSP3	0.71
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
InChIKey	QSPWUNSFUXUUDG-AKGZTFGVSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.28
Topological Polar Surface Area	100.62
Polarizability	19.37
Ring Count	0
Rotatable Bond Count	6

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