3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid

C12H21NO4 — CID 129183093

IUPAC3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid
SMILESCC(=O)CCCCCNC(=O)C(C)CC(=O)O
InChIInChI=1S/C12H21NO4/c1-9(8-11(15)16)12(17)13-7-5-3-4-6-10(2)14/h9H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyMBLUOAFPZGPLOJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.36
Rot. Bonds9

About 3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid

3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid (PubChem CID 129183093) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid
PubChem CID129183093
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid
SMILESCC(=O)CCCCCNC(=O)C(C)CC(=O)O
InChIInChI=1S/C12H21NO4/c1-9(8-11(15)16)12(17)13-7-5-3-4-6-10(2)14/h9H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyMBLUOAFPZGPLOJ-UHFFFAOYSA-N
XLogP1.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
CID 145321345
(2S)-2-methyl-N-[(15S)-15-methyl-14,17-dioxooctadecyl]-4-oxopentanamide
CID 158588824
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
3-methyl-N-(10-oxoundecyl)butanamide
CID 167541538
11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
CID 170598258
4-(2,4-dimethylpent-4-enoylamino)butanoic acid
CID 120684446
N-(8-oxononyl)acetamide
CID 58114719
2-ethyl-N-(6-oxoheptyl)butanamide
CID 130267698
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
N-(12-oxotridecyl)propanamide
CID 171540592
7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid
CID 80543842
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid (CID 129183093) is 3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid is CC(=O)CCCCCNC(=O)C(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid?
The InChIKey is MBLUOAFPZGPLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-9(8-11(15)16)12(17)13-7-5-3-4-6-10(2)14/h9H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid?
3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid is sourced from PubChem (CID 129183093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).