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86810-21-1 | tert-butyl N-[(1R)-1-[[(2S)-2-(2-hydroxyethylamino)-3-phenyl-propanoyl]carbamoyl]-3-methyl-butyl]carbamate
CAS No: 86810-21-1 Catalog No: AG004MI2 MDL No:
Product Description
Catalog Number:
AG004MI2
Chemical Name:
tert-butyl N-[(1R)-1-[[(2S)-2-(2-hydroxyethylamino)-3-phenyl-propanoyl]carbamoyl]-3-methyl-butyl]carbamate
CAS Number:
86810-21-1
Molecular Formula:
C22H35N3O5
Molecular Weight:
421.5304
IUPAC Name:
tert-butyl N-[(2R)-1-[[(2S)-2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
InChI:
InChI=1S/C22H35N3O5/c1-15(2)13-18(24-21(29)30-22(3,4)5)20(28)25-19(27)17(23-11-12-26)14-16-9-7-6-8-10-16/h6-10,15,17-18,23,26H,11-14H2,1-5H3,(H,24,29)(H,25,27,28)/t17-,18+/m0/s1
InChI Key:
CDDPEKNCOJECSY-ZWKOTPCHSA-N
SMILES:
OCCN[C@H](C(=O)NC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)Cc1ccccc1
Properties
Complexity:
554
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
421.258g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
421.538g/mol
Monoisotopic Mass:
421.258g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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