(2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

C19H25N5O8 — CID 134354842

IUPAC(2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCOc1cccc(Cc2noc([C@H](CC(N)=O)NC(=O)N[C@@H](C(=O)O)C(C)O)n2)c1OC
InChIInChI=1S/C19H25N5O8/c1-9(25)15(18(27)28)23-19(29)21-11(8-13(20)26)17-22-14(24-32-17)7-10-5-4-6-12(30-2)16(10)31-3/h4-6,9,11,15,25H,7-8H2,1-3H3,(H2,20,26)(H,27,28)(H2,21,23,29)/t9?,11-,15+/m0/s1
InChIKeyZDGGCNBFCLDMJJ-BRIYQRAZSA-N
MW451.44 g/mol
LogP-0.27
Rot. Bonds11

About (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

(2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134354842) has the molecular formula C19H25N5O8 and a molecular weight of 451.44 g/mol. Its IUPAC name is (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID134354842
Molecular FormulaC19H25N5O8
Molecular Weight451.44 g/mol
Exact Mass451.17
IUPAC Name(2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCOc1cccc(Cc2noc([C@H](CC(N)=O)NC(=O)N[C@@H](C(=O)O)C(C)O)n2)c1OC
InChIInChI=1S/C19H25N5O8/c1-9(25)15(18(27)28)23-19(29)21-11(8-13(20)26)17-22-14(24-32-17)7-10-5-4-6-12(30-2)16(10)31-3/h4-6,9,11,15,25H,7-8H2,1-3H3,(H2,20,26)(H,27,28)(H2,21,23,29)/t9?,11-,15+/m0/s1
InChIKeyZDGGCNBFCLDMJJ-BRIYQRAZSA-N
XLogP-0.27
TPSA199.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 134354842) is (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is COc1cccc(Cc2noc([C@H](CC(N)=O)NC(=O)N[C@@H](C(=O)O)C(C)O)n2)c1OC.
What is the InChIKey of (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is ZDGGCNBFCLDMJJ-BRIYQRAZSA-N. The full InChI is InChI=1S/C19H25N5O8/c1-9(25)15(18(27)28)23-19(29)21-11(8-13(20)26)17-22-14(24-32-17)7-10-5-4-6-12(30-2)16(10)31-3/h4-6,9,11,15,25H,7-8H2,1-3H3,(H2,20,26)(H,27,28)(H2,21,23,29)/t9?,11-,15+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
(2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 451.44 g/mol, XLogP of -0.27, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-3-amino-1-[3-[(2,3-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134354842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).