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methyl 2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

CAS: 141215-69-2

Formula: C17H22N2O4

SMILES: COC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)OC(C)(C)C

IUPAC: methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

InChI: InChI=1/C17H22N2O4/c1-17(2,3)23-16(21)19-14(15(20)22-4)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18H,9H2,1-4H3,(H,19,21)

Composition: C (64.13%), H (6.97%), N (8.80%), O (20.10%)

Molar Mass: 318.373

Atom Count: 45

Heavy Atom Count: 23

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 318.157957196
Formal Charge 0
FSP3 0.41
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey QXLOVPXUZAOKBL-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 85.84
Topological Polar Surface Area 80.42
Polarizability 34.77
Ring Count 2
Rotatable Bond Count 7

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