methyl 2-(2-aminopropylamino)-2-oxoacetate

C6H12N2O3 — CID 117126349

IUPACmethyl 2-(2-aminopropylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)N
InChIInChI=1S/C6H12N2O3/c1-4(7)3-8-5(9)6(10)11-2/h4H,3,7H2,1-2H3,(H,8,9)
InChIKeyAIFULRYUZWBSOT-UHFFFAOYSA-N
MW160.17 g/mol
LogP-1.38
Rot. Bonds2

About methyl 2-(2-aminopropylamino)-2-oxoacetate

methyl 2-(2-aminopropylamino)-2-oxoacetate (PubChem CID 117126349) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 2-(2-aminopropylamino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-aminopropylamino)-2-oxoacetate
PubChem CID117126349
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Namemethyl 2-(2-aminopropylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)N
InChIInChI=1S/C6H12N2O3/c1-4(7)3-8-5(9)6(10)11-2/h4H,3,7H2,1-2H3,(H,8,9)
InChIKeyAIFULRYUZWBSOT-UHFFFAOYSA-N
XLogP-1.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
CID 112617288
ethyl 2-(2-methylpropylamino)-2-oxoacetate
CID 4143950
methyl 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-2-oxoacetate
CID 112617205
methyl 2-[4-[(2-methoxy-2-oxoacetyl)amino]butylamino]-2-oxoacetate
CID 118608572
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
N-(2-aminopropyl)-2-propan-2-yloxyacetamide
CID 112603386
prop-2-enyl N-(2-aminopropyl)carbamate
CID 11321103
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
methyl 2-(2-aminopropylamino)acetate
CID 54010376
N-(2-aminopropyl)prop-2-enamide
CID 19993421
N-(2-aminopropyl)-2-ethylbutanamide
CID 63732725

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminopropylamino)-2-oxoacetate?
The IUPAC name of methyl 2-(2-aminopropylamino)-2-oxoacetate (CID 117126349) is methyl 2-(2-aminopropylamino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-aminopropylamino)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-aminopropylamino)-2-oxoacetate is COC(=O)C(=O)NCC(C)N.
What is the InChIKey of methyl 2-(2-aminopropylamino)-2-oxoacetate?
The InChIKey is AIFULRYUZWBSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-4(7)3-8-5(9)6(10)11-2/h4H,3,7H2,1-2H3,(H,8,9).
What are the key properties of methyl 2-(2-aminopropylamino)-2-oxoacetate?
methyl 2-(2-aminopropylamino)-2-oxoacetate has a molecular weight of 160.17 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminopropylamino)-2-oxoacetate is sourced from PubChem (CID 117126349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).