N-(3-CARBOXY-1-OXOPROPYL)-L-ALANYL-L-ALANYL-N-(4-NITROPHENYL)-L-VALINAMIDE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70976541

Structure

InChI Key IFAOJWCXOQHSQT-LXIYXOSZSA-N
Smiles O=C(O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])C(C)C)C)C
InChI
InChI=1/C21H29N5O8/c1-11(2)18(21(32)24-14-5-7-15(8-6-14)26(33)34)25-20(31)13(4)23-19(30)12(3)22-16(27)9-10-17(28)29/h5-8,11-13,18H,9-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,32)(H,25,31)(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H30N5O8
Molecular Weight 479.2
AlogP 3.07
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 207.31
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 61043-47-8
NORMAN SUSDAT
PubChem 20833159
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