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180179-68-4 | L-Leucine, N-(3-chloro-1,4-dihydro-1,4-dioxo-2-naphthalenyl)-, compd. with morpholine (1:1) (9CI)
CAS No: 180179-68-4 Catalog No: AG0021R4 MDL No:
Product Description
Catalog Number:
AG0021R4
Chemical Name:
L-Leucine, N-(3-chloro-1,4-dihydro-1,4-dioxo-2-naphthalenyl)-, compd. with morpholine (1:1) (9CI)
CAS Number:
180179-68-4
Molecular Formula:
C20H25ClN2O5
Molecular Weight:
408.8759
IUPAC Name:
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoic acid;morpholine
InChI:
InChI=1S/C16H16ClNO4.C4H9NO/c1-8(2)7-11(16(21)22)18-13-12(17)14(19)9-5-3-4-6-10(9)15(13)20;1-3-6-4-2-5-1/h3-6,8,11,18H,7H2,1-2H3,(H,21,22);5H,1-4H2/t11-;/m0./s1
InChI Key:
VDQNPWJSIMJKCE-MERQFXBCSA-N
SMILES:
C1CNCCO1.CC(C[C@@H](C(=O)O)NC1=C(Cl)C(=O)c2c(C1=O)cccc2)C
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
408.145g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
408.879g/mol
Monoisotopic Mass:
408.145g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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