CAS 479423-21-7 (2S)-2-[[[[(1R,2R)-2-Aminocyclohexyl]amino]thioxomethyl]amino]-N,3,3-trimethyl-N-(phenylmethyl)butanamide, 98%, (99% ee)

Synonyms

479423-21-7; (S)-2-[[[[(1R,2R)-2-Aminocyclohexyl]amino]thioxomethyl]amino]-N-benzyl-N-3,3-trimethylbutanamide; (2S)-2-[[[[(1R,2R)-2-Aminocyclohexyl]amino]thioxomethyl]amino]-N-3,3-trimethyl-N-(phenylmethyl)butanamide; ZINC43763896; (2S)-N,3,3-Trimethyl-N-benzyl-2-[3-(2alpha-aminocyclohexane-1beta-yl)thioureido]butanamide; N~2~-{[(1R,2R)-2-Aminocyclohexyl]carbamothioyl}-N-benzyl-N,3-dimethyl-L-valinamide; (S)-2-(((1R,2R)-2-Aminocyclohexyl)thiou; DTXSID70720844;

IUPAC Name

(2S)-2-[[(1R,2R)-2-aminocyclohexyl]carbamothioylamino]-N-benzyl-N,3,3-trimethylbutanamide;

Molecular Weight

390.59g/mol

Molecular Formula

C21H34N4OS;

Canonical SMILES

CC(C)(C)C(C(=O)N(C)CC1=CC=CC=C1)NC(=S)NC2CCCCC2N;

InChI

InChI=1S/C21H34N4OS/c1-21(2,3)18(19(26)25(4)14-15-10-6-5-7-11-15)24-20(27)23-17-13-9-8-12-16(17)22/h5-7,10-11,16-18H,8-9,12-14,22H2,1-4H3,(H2,23,24,27)/t16-,17-,18-/m1/s1;

InChI Key

CNEVMNSDRMDKFO-KZNAEPCWSA-N;

Complexity

499

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

Exact Mass

390.245g/mol

H-Bond Acceptor

H-Bond Donor

Heavy Atom Count

Monoisotopic Mass

390.245g/mol

Rotatable Bond Count

Topological Polar Surface Area

103A^2