2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

C13H19N3O5 — CID 74234936

IUPAC2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
SMILESCc1nc(C)c(C(=O)N2CCN(CC(=O)O)CC(O)C2)o1
InChIInChI=1S/C13H19N3O5/c1-8-12(21-9(2)14-8)13(20)16-4-3-15(7-11(18)19)5-10(17)6-16/h10,17H,3-7H2,1-2H3,(H,18,19)
InChIKeyJOJXWFSHVPJWEF-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.51
Rot. Bonds3

About 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid (PubChem CID 74234936) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
PubChem CID74234936
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
SMILESCc1nc(C)c(C(=O)N2CCN(CC(=O)O)CC(O)C2)o1
InChIInChI=1S/C13H19N3O5/c1-8-12(21-9(2)14-8)13(20)16-4-3-15(7-11(18)19)5-10(17)6-16/h10,17H,3-7H2,1-2H3,(H,18,19)
InChIKeyJOJXWFSHVPJWEF-UHFFFAOYSA-N
XLogP-0.51
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid (CID 74234936) is 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid is Cc1nc(C)c(C(=O)N2CCN(CC(=O)O)CC(O)C2)o1.
What is the InChIKey of 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid?
The InChIKey is JOJXWFSHVPJWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8-12(21-9(2)14-8)13(20)16-4-3-15(7-11(18)19)5-10(17)6-16/h10,17H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid?
2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid has a molecular weight of 297.31 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 74234936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).