2-[(tert-butoxycarbonyl)amino]-3-(4-methylphenyl)propanoic acid

2-[(tert-butoxycarbonyl)amino]-3-(4-methylphenyl)propanoic acid

CAS: 80102-27-8

Formula: C15H21NO4

SMILES: CC1=CC=C(CC(NC(=O)OC(C)(C)C)C(O)=O)C=C1

IUPAC: 2-{[(tert-butoxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid

InChI: InChI=1/C15H21NO4/c1-10-5-7-11(8-6-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)

Composition: C (64.50%), H (7.58%), N (5.01%), O (22.91%)

Molar Mass: 279.336

Atom Count: 41

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	279.14705816
Formal Charge	0
FSP3	0.47
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	JYRWNPUFECDJCX-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	75.03
Topological Polar Surface Area	75.63
Polarizability	29.26
Ring Count	1
Rotatable Bond Count	6

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