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14611-34-8 | 2-Oxa-4,6,11-triazadodecan-12-oic acid, 10-carboxy-5-imino-3-oxo-1-phenyl-6-[(phenylmethoxy)carbonyl]-, 12-(phenylmethyl) ester, (10S)-
CAS No: 14611-34-8 Catalog No: AG001DPE MDL No:MFCD00038693
Product Description
Catalog Number:
AG001DPE
Chemical Name:
2-Oxa-4,6,11-triazadodecan-12-oic acid, 10-carboxy-5-imino-3-oxo-1-phenyl-6-[(phenylmethoxy)carbonyl]-, 12-(phenylmethyl) ester, (10S)-
CAS Number:
14611-34-8
Molecular Formula:
C30H32N4O8
Molecular Weight:
576.5971
MDL Number:
MFCD00038693
IUPAC Name:
(2S)-2-(phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
InChI:
InChI=1S/C30H32N4O8/c31-27(33-29(38)41-20-23-13-6-2-7-14-23)34(30(39)42-21-24-15-8-3-9-16-24)18-10-17-25(26(35)36)32-28(37)40-19-22-11-4-1-5-12-22/h1-9,11-16,25H,10,17-21H2,(H,32,37)(H,35,36)(H2,31,33,38)/t25-/m0/s1
InChI Key:
YSGAXJCIEJGVFV-VWLOTQADSA-N
SMILES:
O=C(N[C@H](C(=O)O)CCCN(C(=O)OCc1ccccc1)C(=N)NC(=O)OCc1ccccc1)OCc1ccccc1
EC Number:
238-647-8
Properties
Complexity:
896
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
576.222g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
576.606g/mol
Monoisotopic Mass:
576.222g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
170A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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