(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[3-(prop-2-yn-1-yloxy)phenyl]propanoic acid

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[3-(prop-2-yn-1-yloxy)phenyl]propanoic acid

CAS: 1454817-57-2

Formula: C27H23NO5

SMILES: OC(=O)[C@H](CC1=CC=CC(OCC#C)=C1)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12

IUPAC: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[3-(prop-2-yn-1-yloxy)phenyl]propanoic acid

InChI: InChI=1S/C27H23NO5/c1-2-14-32-19-9-7-8-18(15-19)16-25(26(29)30)28-27(31)33-17-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h1,3-13,15,24-25H,14,16-17H2,(H,28,31)(H,29,30)/t25-/m0/s1

Composition: C (73.46%), H (5.25%), N (3.17%), O (18.12%)

Molar Mass: 441.483

Atom Count: 56

Heavy Atom Count: 33

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	1
Exact Mass	441.157622845
Formal Charge	0
FSP3	0.19
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	NLBOBVFYZGTQJJ-VWLOTQADSA-N
Lipinski's Rule of Five	1
Molar Refractivity	123.24
Topological Polar Surface Area	84.86
Polarizability	48.69
Ring Count	4
Rotatable Bond Count	9

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