3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid

C16H28N2O6 — CID 163744239

IUPAC3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
SMILESCCCCCCC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC
InChIInChI=1S/C16H28N2O6/c1-3-4-5-6-7-11(10-14(21)22)15(23)18-12(16(24)17-2)8-9-13(19)20/h11-12H,3-10H2,1-2H3,(H,17,24)(H,18,23)(H,19,20)(H,21,22)
InChIKeyLKLAWBRMPQWPAZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.14
Rot. Bonds13

About 3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid

3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid (PubChem CID 163744239) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid.

Molecular Properties

Compound Name3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
PubChem CID163744239
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
SMILESCCCCCCC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC
InChIInChI=1S/C16H28N2O6/c1-3-4-5-6-7-11(10-14(21)22)15(23)18-12(16(24)17-2)8-9-13(19)20/h11-12H,3-10H2,1-2H3,(H,17,24)(H,18,23)(H,19,20)(H,21,22)
InChIKeyLKLAWBRMPQWPAZ-UHFFFAOYSA-N
XLogP1.14
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(4S)-4-[[2-(carboxymethyl)-3-sulfanylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid
CID 71459508
(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid
CID 10700664
(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid
CID 59121084
(4R)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tridecylhexadecanoylamino)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
CID 11803600
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
N-methyl-2-octadecylbutanediamide
CID 88809525
4-oxo-3-undecylheptadecanoic acid
CID 54465348
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
CID 10474389

Frequently Asked Questions

What is the IUPAC name of 3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid?
The IUPAC name of 3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid (CID 163744239) is 3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid.
What is the SMILES notation for 3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid?
The canonical SMILES for 3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid is CCCCCCC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC.
What is the InChIKey of 3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid?
The InChIKey is LKLAWBRMPQWPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-3-4-5-6-7-11(10-14(21)22)15(23)18-12(16(24)17-2)8-9-13(19)20/h11-12H,3-10H2,1-2H3,(H,17,24)(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid?
3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid has a molecular weight of 344.41 g/mol, XLogP of 1.14, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid is sourced from PubChem (CID 163744239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).