(2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid

C14H23NO6 — CID 159636938

IUPAC(2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid
SMILESCOC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H23NO6/c1-9(13(18)15-10(2)14(19)20)8-11(16)6-4-5-7-12(17)21-3/h9-10H,4-8H2,1-3H3,(H,15,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyNIVNQVMVVGMSHN-ZJUUUORDSA-N
MW301.34 g/mol
LogP0.90
Rot. Bonds10

About (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid

(2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid (PubChem CID 159636938) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid
PubChem CID159636938
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name(2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid
SMILESCOC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H23NO6/c1-9(13(18)15-10(2)14(19)20)8-11(16)6-4-5-7-12(17)21-3/h9-10H,4-8H2,1-3H3,(H,15,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyNIVNQVMVVGMSHN-ZJUUUORDSA-N
XLogP0.90
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
(2S)-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]propanoic acid
CID 54252173
dimethyl 9-oxooctadecanedioate
CID 544455
methyl 6-(2-acetamidopropanoylamino)hexanoate
CID 43404542
2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
methyl 15-hydroxy-12-oxopentadecanoate
CID 18183464
dimethyl hexanedioate;stannane
CID 173290076
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid (CID 159636938) is (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid is COC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid?
The InChIKey is NIVNQVMVVGMSHN-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H23NO6/c1-9(13(18)15-10(2)14(19)20)8-11(16)6-4-5-7-12(17)21-3/h9-10H,4-8H2,1-3H3,(H,15,18)(H,19,20)/t9-,10+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid has a molecular weight of 301.34 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid is sourced from PubChem (CID 159636938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).