diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride

C12H23ClN2O5 — CID 120559501

IUPACdiethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride
SMILESCCOC(=O)C(NC(=O)CCC(C)N)C(=O)OCC.Cl
InChIInChI=1S/C12H22N2O5.ClH/c1-4-18-11(16)10(12(17)19-5-2)14-9(15)7-6-8(3)13;/h8,10H,4-7,13H2,1-3H3,(H,14,15);1H
InChIKeyUWANCHRTYBOEQN-UHFFFAOYSA-N
MW310.78 g/mol
LogP0.15
Rot. Bonds8

About diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride

diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride (PubChem CID 120559501) has the molecular formula C12H23ClN2O5 and a molecular weight of 310.78 g/mol. Its IUPAC name is diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride
PubChem CID120559501
Molecular FormulaC12H23ClN2O5
Molecular Weight310.78 g/mol
Exact Mass310.13
IUPAC Namediethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride
SMILESCCOC(=O)C(NC(=O)CCC(C)N)C(=O)OCC.Cl
InChIInChI=1S/C12H22N2O5.ClH/c1-4-18-11(16)10(12(17)19-5-2)14-9(15)7-6-8(3)13;/h8,10H,4-7,13H2,1-3H3,(H,14,15);1H
InChIKeyUWANCHRTYBOEQN-UHFFFAOYSA-N
XLogP0.15
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 13130446
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CID 568364
diethyl 2-(2-aminopentanoylamino)propanedioate
CID 119275264
diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
CID 159088657
(4R)-4-amino-N-propylpentanamide
CID 146234117
4-amino-N-(5,5-dimethylhexan-2-yl)pentanamide;hydrochloride
CID 120563103
diethyl 2-(2-propylpentanoylamino)propanedioate
CID 82989756
4-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]pentanamide;hydrochloride
CID 120560806
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride?
The IUPAC name of diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride (CID 120559501) is diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride.
What is the SMILES notation for diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride?
The canonical SMILES for diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride is CCOC(=O)C(NC(=O)CCC(C)N)C(=O)OCC.Cl.
What is the InChIKey of diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride?
The InChIKey is UWANCHRTYBOEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5.ClH/c1-4-18-11(16)10(12(17)19-5-2)14-9(15)7-6-8(3)13;/h8,10H,4-7,13H2,1-3H3,(H,14,15);1H.
What are the key properties of diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride?
diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride has a molecular weight of 310.78 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride is sourced from PubChem (CID 120559501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).