(2S)-3-[4-(acetyloxy)phenyl]-2-acetamidopropanoic acid

(2S)-3-[4-(acetyloxy)phenyl]-2-acetamidopropanoic acid

CAS: 17355-23-6

Formula: C13H15NO5

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

IUPAC: (2S)-3-[4-(acetyloxy)phenyl]-2-acetamidopropanoic acid

InChI: InChI=1S/C13H15NO5/c1-8(15)14-12(13(17)18)7-10-3-5-11(6-4-10)19-9(2)16/h3-6,12H,7H2,1-2H3,(H,14,15)(H,17,18)/t12-/m0/s1

Composition: C (58.86%), H (5.70%), N (5.28%), O (30.16%)

Molar Mass: 265.265

Atom Count: 34

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	265.095022587
Formal Charge	0
FSP3	0.31
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	ZUAVWNTVXZCOEL-LBPRGKRZSA-N
Lipinski's Rule of Five	1
Molar Refractivity	65.69
Topological Polar Surface Area	92.7
Polarizability	25.77
Ring Count	1
Rotatable Bond Count	6

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