(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride

C14H24ClN3O5 — CID 70346142

IUPAC(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride
SMILESCC(NC(=O)C(N)C(C)C)C(=O)OCC1CN2C(=O)CC2O1.Cl
InChIInChI=1S/C14H23N3O5.ClH/c1-7(2)12(15)13(19)16-8(3)14(20)21-6-9-5-17-10(18)4-11(17)22-9;/h7-9,11-12H,4-6,15H2,1-3H3,(H,16,19);1H
InChIKeyQYHKKYQKJLSRFZ-UHFFFAOYSA-N
MW349.82 g/mol
LogP-0.60
Rot. Bonds6

About (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride

(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride (PubChem CID 70346142) has the molecular formula C14H24ClN3O5 and a molecular weight of 349.82 g/mol. Its IUPAC name is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride
PubChem CID70346142
Molecular FormulaC14H24ClN3O5
Molecular Weight349.82 g/mol
Exact Mass349.14
IUPAC Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride
SMILESCC(NC(=O)C(N)C(C)C)C(=O)OCC1CN2C(=O)CC2O1.Cl
InChIInChI=1S/C14H23N3O5.ClH/c1-7(2)12(15)13(19)16-8(3)14(20)21-6-9-5-17-10(18)4-11(17)22-9;/h7-9,11-12H,4-6,15H2,1-3H3,(H,16,19);1H
InChIKeyQYHKKYQKJLSRFZ-UHFFFAOYSA-N
XLogP-0.60
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride?
The IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride (CID 70346142) is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride.
What is the SMILES notation for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride?
The canonical SMILES for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride is CC(NC(=O)C(N)C(C)C)C(=O)OCC1CN2C(=O)CC2O1.Cl.
What is the InChIKey of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride?
The InChIKey is QYHKKYQKJLSRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5.ClH/c1-7(2)12(15)13(19)16-8(3)14(20)21-6-9-5-17-10(18)4-11(17)22-9;/h7-9,11-12H,4-6,15H2,1-3H3,(H,16,19);1H.
What are the key properties of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride?
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride has a molecular weight of 349.82 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 70346142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).