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3303-29-5 | (S);-2-((R);-2-Amino-4-methylpentanamido);-3-(4-hydroxyphenyl);propanoic acid hydrate
CAS No: 3303-29-5 Catalog No: AG003PTU MDL No:MFCD00063034
Product Description
Catalog Number:
AG003PTU
Chemical Name:
(S);-2-((R);-2-Amino-4-methylpentanamido);-3-(4-hydroxyphenyl);propanoic acid hydrate
CAS Number:
3303-29-5
Molecular Formula:
C15H24N2O5
Molecular Weight:
312.3615
MDL Number:
MFCD00063034
IUPAC Name:
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
InChI:
InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+/m1/s1
InChI Key:
LHSGPCFBGJHPCY-OLZOCXBDSA-N
SMILES:
N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CC(C)C.O
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
294.158g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
294.351g/mol
Monoisotopic Mass:
294.158g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.9
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