2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride

C13H23ClN4O4 — CID 19602489

IUPAC2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride
SMILESCC(C)C(N)C(=O)NCC(=O)NCC1CN2C(=O)CC2O1.Cl
InChIInChI=1S/C13H22N4O4.ClH/c1-7(2)12(14)13(20)16-5-9(18)15-4-8-6-17-10(19)3-11(17)21-8;/h7-8,11-12H,3-6,14H2,1-2H3,(H,15,18)(H,16,20);1H
InChIKeyPJHMCVHGCNDUNB-UHFFFAOYSA-N
MW334.80 g/mol
LogP-1.42
Rot. Bonds6

About 2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride

2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride (PubChem CID 19602489) has the molecular formula C13H23ClN4O4 and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride
PubChem CID19602489
Molecular FormulaC13H23ClN4O4
Molecular Weight334.80 g/mol
Exact Mass334.14
IUPAC Name2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride
SMILESCC(C)C(N)C(=O)NCC(=O)NCC1CN2C(=O)CC2O1.Cl
InChIInChI=1S/C13H22N4O4.ClH/c1-7(2)12(14)13(20)16-5-9(18)15-4-8-6-17-10(19)3-11(17)21-8;/h7-8,11-12H,3-6,14H2,1-2H3,(H,15,18)(H,16,20);1H
InChIKeyPJHMCVHGCNDUNB-UHFFFAOYSA-N
XLogP-1.42
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride?
The IUPAC name of 2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride (CID 19602489) is 2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride?
The canonical SMILES for 2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride is CC(C)C(N)C(=O)NCC(=O)NCC1CN2C(=O)CC2O1.Cl.
What is the InChIKey of 2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride?
The InChIKey is PJHMCVHGCNDUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4.ClH/c1-7(2)12(14)13(20)16-5-9(18)15-4-8-6-17-10(19)3-11(17)21-8;/h7-8,11-12H,3-6,14H2,1-2H3,(H,15,18)(H,16,20);1H.
What are the key properties of 2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride?
2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride has a molecular weight of 334.80 g/mol, XLogP of -1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl]butanamide;hydrochloride is sourced from PubChem (CID 19602489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).