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2-[(tert-butoxycarbonyl)amino]-5-[N'-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

2-[(tert-butoxycarbonyl)amino]-5-[N'-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

Formula: C20H32N4O6S

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

IUPAC: 2-{[(tert-butoxy)carbonyl]amino}-5-[N'-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

InChI: InChI=1/C20H32N4O6S/c1-12-10-13(2)16(14(3)11-12)31(28,29)24-18(21)22-9-7-8-15(17(25)26)23-19(27)30-20(4,5)6/h10-11,15H,7-9H2,1-6H3,(H,23,27)(H,25,26)(H3,21,22,24)

Composition: C (52.62%), H (7.07%), N (12.27%), O (21.03%), S (7.02%)

Molar Mass: 456.56

Atom Count: 63

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 456.20425594
Formal Charge 0
FSP3 0.55
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 5
InChIKey QXWQVNSGMVITAR-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 127.11
Topological Polar Surface Area 157.68
Polarizability 45.55
Ring Count 1
Rotatable Bond Count 9

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