4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid

C12H19NO7 — CID 145092723

IUPAC4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid
SMILESCC(OC=O)OC(=O)C(C)CCNC(=O)CCC(=O)O
InChIInChI=1S/C12H19NO7/c1-8(12(18)20-9(2)19-7-14)5-6-13-10(15)3-4-11(16)17/h7-9H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyNTXBLTFJZZLORK-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.06
Rot. Bonds10

About 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid

4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid (PubChem CID 145092723) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid
PubChem CID145092723
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid
SMILESCC(OC=O)OC(=O)C(C)CCNC(=O)CCC(=O)O
InChIInChI=1S/C12H19NO7/c1-8(12(18)20-9(2)19-7-14)5-6-13-10(15)3-4-11(16)17/h7-9H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyNTXBLTFJZZLORK-UHFFFAOYSA-N
XLogP0.06
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[3-methyl-4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-oxobutanoic acid
CID 145092720
5-(4-hydroxypentylamino)-5-oxopentanoic acid
CID 106120356
3-(5-aminohexanoylamino)propanoic acid
CID 82851454
(2S)-2-amino-5-[(4-formyloxy-3-methylbutyl)amino]-5-oxopentanoic acid
CID 139475162
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
4-[[3-[2-(3-carboxypropanoylamino)ethyl]-4,5-dihydroxypentyl]amino]-4-oxobutanoic acid
CID 142741187
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid
CID 171057519
2-(1-formyloxyethoxy)acetic acid
CID 88859959
3-[(5-amino-5-formyloxypentyl)amino]-3-oxopropanoic acid
CID 89403463
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid (CID 145092723) is 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid is CC(OC=O)OC(=O)C(C)CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid?
The InChIKey is NTXBLTFJZZLORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7/c1-8(12(18)20-9(2)19-7-14)5-6-13-10(15)3-4-11(16)17/h7-9H,3-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid?
4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid has a molecular weight of 289.28 g/mol, XLogP of 0.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-formyloxyethoxy)-3-methyl-4-oxobutyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145092723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).