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

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

CAS: 284493-65-8

Formula: C14H18ClNO4

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

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

InChI: InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)

Composition: C (56.10%), H (6.05%), Cl (11.83%), N (4.67%), O (21.35%)

Molar Mass: 299.75

Atom Count: 38

Heavy Atom Count: 20

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 299.0924358
Formal Charge 0
FSP3 0.43
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey ZPXVKCUGZBGIBW-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 74.66
Topological Polar Surface Area 75.63
Polarizability 29.41
Ring Count 1
Rotatable Bond Count 6

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