(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid

C13H22N2O6 — CID 63307113

IUPAC(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CCCCCNC(C)=O)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-9(16)14-7-5-3-4-6-11(17)15-10(13(19)20)8-12(18)21-2/h10H,3-8H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1
InChIKeyUKSNQYHWHQCASH-JTQLQIEISA-N
MW302.33 g/mol
LogP-0.18
Rot. Bonds10

About (2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid

(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid (PubChem CID 63307113) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid
PubChem CID63307113
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CCCCCNC(C)=O)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-9(16)14-7-5-3-4-6-11(17)15-10(13(19)20)8-12(18)21-2/h10H,3-8H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1
InChIKeyUKSNQYHWHQCASH-JTQLQIEISA-N
XLogP-0.18
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-acetamidohexanoylamino)pentanedioic acid
CID 60830462
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
CID 43356416
dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate
CID 90132286
formic acid;methyl 7-acetamidoheptanoate
CID 145029854
(2S)-4-methoxy-2-(3-methylsulfanylpropanoylamino)-4-oxobutanoic acid
CID 63307197
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
2-(6-aminohexanoylamino)-5-methoxy-5-oxopentanoic acid
CID 82787226
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid
CID 88966323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid (CID 63307113) is (2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)CCCCCNC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid?
The InChIKey is UKSNQYHWHQCASH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O6/c1-9(16)14-7-5-3-4-6-11(17)15-10(13(19)20)8-12(18)21-2/h10H,3-8H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid?
(2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid has a molecular weight of 302.33 g/mol, XLogP of -0.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-acetamidohexanoylamino)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).