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2643-70-1 | Benzoic acid, 4-[[(4S)-4-amino-4-carboxy-1-oxobutyl]amino]-
CAS No: 2643-70-1 Catalog No: AG002T6X MDL No:MFCD00038802
Product Description
Catalog Number:
AG002T6X
Chemical Name:
Benzoic acid, 4-[[(4S)-4-amino-4-carboxy-1-oxobutyl]amino]-
CAS Number:
2643-70-1
Molecular Formula:
C12H14N2O5
Molecular Weight:
266.2500
MDL Number:
MFCD00038802
IUPAC Name:
4-[[(4S)-4-amino-4-carboxybutanoyl]amino]benzoic acid
InChI:
InChI=1S/C12H14N2O5/c13-9(12(18)19)5-6-10(15)14-8-3-1-7(2-4-8)11(16)17/h1-4,9H,5-6,13H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChI Key:
DPRFSOHHKVLCCY-VIFPVBQESA-N
SMILES:
O=C(Nc1ccc(cc1)C(=O)O)CC[C@@H](C(=O)O)N
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
266.09g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
266.253g/mol
Monoisotopic Mass:
266.09g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.7
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