(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[N'-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[N'-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

CAS: 98930-01-9

Formula: C31H36N4O7S

SMILES: COC1=CC(C)=C(C(C)=C1C)S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OCC1C2=CC=CC=C2C2=C1C=CC=C2)C(O)=O

IUPAC: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-[N'-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

InChI: InChI=1S/C31H36N4O7S/c1-18-16-27(41-4)19(2)20(3)28(18)43(39,40)35-30(32)33-15-9-14-26(29(36)37)34-31(38)42-17-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,16,25-26H,9,14-15,17H2,1-4H3,(H,34,38)(H,36,37)(H3,32,33,35)/t26-/m0/s1

Composition: C (61.17%), H (5.96%), N (9.20%), O (18.40%), S (5.27%)

Molar Mass: 608.71

Atom Count: 79

Heavy Atom Count: 43

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	1
Exact Mass	608.230470689
Formal Charge	0
FSP3	0.32
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	5
InChIKey	LKGHIEITYHYVED-SANMLTNESA-N
Lipinski's Rule of Five
Molar Refractivity	172.78
Topological Polar Surface Area	166.91
Polarizability	64.09
Ring Count	4
Rotatable Bond Count	11

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Purity	LeadTime	CAS	PacketSize	UnitPrice
95%	<5 Days	98930-01-9		$41.61-$1,136.16$41.61$63.05$163.93$556.10$1,136.16