ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate

C9H16N2O4 — CID 60698765

IUPACethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C)C(N)=O
InChIInChI=1S/C9H16N2O4/c1-3-15-8(13)5-4-7(12)11-6(2)9(10)14/h6H,3-5H2,1-2H3,(H2,10,14)(H,11,12)
InChIKeySBPAXEWUYTUOQP-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.68
Rot. Bonds6

About ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate

ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate (PubChem CID 60698765) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate
PubChem CID60698765
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Nameethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C)C(N)=O
InChIInChI=1S/C9H16N2O4/c1-3-15-8(13)5-4-7(12)11-6(2)9(10)14/h6H,3-5H2,1-2H3,(H2,10,14)(H,11,12)
InChIKeySBPAXEWUYTUOQP-UHFFFAOYSA-N
XLogP-0.68
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

ethyl 4-(3-methylbutan-2-ylamino)-4-oxobutanoate
CID 60712403
N-[(2R)-1-amino-1-oxopropan-2-yl]butanamide
CID 54110104
ethyl 4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutanoate
CID 79030775
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
ethyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-4-oxobutanoate
CID 115770889
N-(1-amino-1-oxopropan-2-yl)-4-methylpentanamide
CID 88911666
2-(3-chloropropanoylamino)propanamide
CID 43545572
2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467592
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067
ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate
CID 62625377
2-[(4-ethoxy-4-oxobutanoyl)amino]-4-hydroxybutanoic acid
CID 61242771
4-O-ethyl 1-O-methyl butanedioate
CID 522068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate (CID 60698765) is ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(C)C(N)=O.
What is the InChIKey of ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate?
The InChIKey is SBPAXEWUYTUOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-3-15-8(13)5-4-7(12)11-6(2)9(10)14/h6H,3-5H2,1-2H3,(H2,10,14)(H,11,12).
What are the key properties of ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate?
ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate has a molecular weight of 216.24 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 60698765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).