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16706-41-5 | Carbamic acid, [2-amino-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]-, phenylmethyl ester, (S)- (9CI)
CAS No: 16706-41-5 Catalog No: AG001X3C MDL No:MFCD00238468
Product Description
Catalog Number:
AG001X3C
Chemical Name:
Carbamic acid, [2-amino-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]-, phenylmethyl ester, (S)- (9CI)
CAS Number:
16706-41-5
Molecular Formula:
C14H16N4O3
Molecular Weight:
288.3018
MDL Number:
MFCD00238468
IUPAC Name:
benzyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
InChI:
InChI=1S/C14H16N4O3/c15-13(19)12(6-11-7-16-9-17-11)18-14(20)21-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H2,15,19)(H,16,17)(H,18,20)/t12-/m0/s1
InChI Key:
YLVGCKUYWFCKIV-LBPRGKRZSA-N
SMILES:
O=C(N[C@H](C(=O)N)Cc1c[nH]cn1)OCc1ccccc1
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
288.122g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
288.307g/mol
Monoisotopic Mass:
288.122g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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