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(2S)-2-amino-5-[N'-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

(2S)-2-amino-5-[N'-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

CAS: 80745-10-4

Formula: C16H26N4O5S

SMILES: COC1=CC(C)=C(C(C)=C1C)S(=O)(=O)NC(=N)NCCC[C@H](N)C(O)=O

IUPAC: (2S)-2-amino-5-[N'-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

InChI: InChI=1S/C16H26N4O5S/c1-9-8-13(25-4)10(2)11(3)14(9)26(23,24)20-16(18)19-7-5-6-12(17)15(21)22/h8,12H,5-7,17H2,1-4H3,(H,21,22)(H3,18,19,20)/t12-/m0/s1

Composition: C (49.73%), H (6.78%), N (14.50%), O (20.70%), S (8.30%)

Molar Mass: 386.47

Atom Count: 52

Heavy Atom Count: 26

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 386.162391127
Formal Charge 0
FSP3 0.5
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 8
Hydrogen Bond Donor Count 5
InChIKey FUSAEZSSVDNYPO-LBPRGKRZSA-N
Lipinski's Rule of Five 1
Molar Refractivity 108.7
Topological Polar Surface Area 154.6
Polarizability 38.46
Ring Count 1
Rotatable Bond Count 7

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