methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate

C18H30N2O8 — CID 167666613

IUPACmethyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
SMILESCOC(=O)CCC(=O)NC(C)C(C)=O.COC(=O)CCC(=O)NC(C)C(C)=O
InChIInChI=1S/2C9H15NO4/c2*1-6(7(2)11)10-8(12)4-5-9(13)14-3/h2*6H,4-5H2,1-3H3,(H,10,12)
InChIKeySSTOSAKCAUWWOK-UHFFFAOYSA-N
MW402.44 g/mol
LogP0.07
Rot. Bonds10

About methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate

methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate (PubChem CID 167666613) has the molecular formula C18H30N2O8 and a molecular weight of 402.44 g/mol. Its IUPAC name is methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
PubChem CID167666613
Molecular FormulaC18H30N2O8
Molecular Weight402.44 g/mol
Exact Mass402.20
IUPAC Namemethyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
SMILESCOC(=O)CCC(=O)NC(C)C(C)=O.COC(=O)CCC(=O)NC(C)C(C)=O
InChIInChI=1S/2C9H15NO4/c2*1-6(7(2)11)10-8(12)4-5-9(13)14-3/h2*6H,4-5H2,1-3H3,(H,10,12)
InChIKeySSTOSAKCAUWWOK-UHFFFAOYSA-N
XLogP0.07
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 4-((2-(methylamino)-2-oxoethyl)amino)-4-oxobutanoate
CID 391820
Methyl 4-[4-[(4-methoxy-4-oxobutanoyl)amino]butylamino]-4-oxobutanoate
CID 10064340
Methyl 4-[2-[(4-methoxy-4-oxobutanoyl)amino]propylamino]-4-oxobutanoate
CID 10266897
methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate
CID 10997764
Methyl 3-methyl-4-oxo-4-(3-oxobutan-2-ylamino)butanoate
CID 20714317
Methyl 4-(2,5-dioxohexan-3-ylamino)-4-oxobutanoate
CID 22090377
methyl 4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butanoate
CID 53786796
4-Oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid
CID 58766594
Methyl 3-amino-4-oxo-4-(2-oxopropylamino)butanoate
CID 59082673
Methyl 3-(methylamino)-4-oxo-4-(2-oxopropylamino)butanoate
CID 59082677
Methyl 3-[(2-aminoacetyl)amino]-4-oxo-4-(2-oxopropylamino)butanoate
CID 59082682
4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid
CID 59171178

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate?
The IUPAC name of methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate (CID 167666613) is methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate is COC(=O)CCC(=O)NC(C)C(C)=O.COC(=O)CCC(=O)NC(C)C(C)=O.
What is the InChIKey of methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate?
The InChIKey is SSTOSAKCAUWWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15NO4/c2*1-6(7(2)11)10-8(12)4-5-9(13)14-3/h2*6H,4-5H2,1-3H3,(H,10,12).
What are the key properties of methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate?
methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate has a molecular weight of 402.44 g/mol, XLogP of 0.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate is sourced from PubChem (CID 167666613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).