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

C13H22ClN3O5 — CID 70346843

IUPAC(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride
SMILESCC(C)C(NC(=O)CN)C(=O)OCC1CN2C(=O)CC2O1.Cl
InChIInChI=1S/C13H21N3O5.ClH/c1-7(2)12(15-9(17)4-14)13(19)20-6-8-5-16-10(18)3-11(16)21-8;/h7-8,11-12H,3-6,14H2,1-2H3,(H,15,17);1H
InChIKeyDYDQPPCHUJMGHO-UHFFFAOYSA-N
MW335.79 g/mol
LogP-0.99
Rot. Bonds6

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

(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride (PubChem CID 70346843) has the molecular formula C13H22ClN3O5 and a molecular weight of 335.79 g/mol. Its IUPAC name is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride
PubChem CID70346843
Molecular FormulaC13H22ClN3O5
Molecular Weight335.79 g/mol
Exact Mass335.12
IUPAC Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride
SMILESCC(C)C(NC(=O)CN)C(=O)OCC1CN2C(=O)CC2O1.Cl
InChIInChI=1S/C13H21N3O5.ClH/c1-7(2)12(15-9(17)4-14)13(19)20-6-8-5-16-10(18)3-11(16)21-8;/h7-8,11-12H,3-6,14H2,1-2H3,(H,15,17);1H
InChIKeyDYDQPPCHUJMGHO-UHFFFAOYSA-N
XLogP-0.99
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 5-0.99
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-aminoacetyl)amino]-3-methylbutanoate;hydrochloride?
The IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride (CID 70346843) is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride.
What is the SMILES notation for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride?
The canonical SMILES for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride is CC(C)C(NC(=O)CN)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-aminoacetyl)amino]-3-methylbutanoate;hydrochloride?
The InChIKey is DYDQPPCHUJMGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5.ClH/c1-7(2)12(15-9(17)4-14)13(19)20-6-8-5-16-10(18)3-11(16)21-8;/h7-8,11-12H,3-6,14H2,1-2H3,(H,15,17);1H.
What are the key properties of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride?
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-aminoacetyl)amino]-3-methylbutanoate;hydrochloride has a molecular weight of 335.79 g/mol, XLogP of -0.99, 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-aminoacetyl)amino]-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 70346843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).