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131085-22-8 | Carbamic acid, [2-[(2-cyanoethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]-, 1,1-dimethylethyl ester, (S)- (9CI)
CAS No: 131085-22-8 Catalog No: AG000VIQ MDL No:
Product Description
Catalog Number:
AG000VIQ
Chemical Name:
Carbamic acid, [2-[(2-cyanoethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]-, 1,1-dimethylethyl ester, (S)- (9CI)
CAS Number:
131085-22-8
Molecular Formula:
C17H23N3O3
Molecular Weight:
317.3828
IUPAC Name:
tert-butyl N-[(2S)-1-(2-cyanoethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
InChI:
InChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)20-14(15(21)19-11-7-10-18)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,11-12H2,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChI Key:
BITITUSYBXFCCE-AWEZNQCLSA-N
SMILES:
N#CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
317.174g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
317.389g/mol
Monoisotopic Mass:
317.174g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
91.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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