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2-{[(tert-butoxycarbonyl)amino]amino}benzoic acid

2-{[(tert-butoxycarbonyl)amino]amino}benzoic acid

CAS: 155290-47-4

Formula: C12H16N2O4

SMILES: CC(C)(C)OC(=O)NNC1=CC=CC=C1C(O)=O

IUPAC: 2-({[(tert-butoxy)carbonyl]amino}amino)benzoic acid

InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-13-9-7-5-4-6-8(9)10(15)16/h4-7,13H,1-3H3,(H,14,17)(H,15,16)

Composition: C (57.13%), H (6.39%), N (11.10%), O (25.37%)

Molar Mass: 252.27

Atom Count: 34

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 252.111007003
Formal Charge 0
FSP3 0.33
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey DTTSVUPYGSOJER-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 66.83
Topological Polar Surface Area 87.66
Polarizability 24.97
Ring Count 1
Rotatable Bond Count 5

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