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

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

CAS: 479064-96-5

Formula: C15H21NO4

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

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

InChI: InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1

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 MBWMIEZHOLGJBM-LBPRGKRZSA-N
Lipinski's Rule of Five 1
Molar Refractivity 74.9
Topological Polar Surface Area 75.63
Polarizability 29.26
Ring Count 1
Rotatable Bond Count 6

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