2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid

C12H22N2O5 — CID 62480176

IUPAC2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C(NC(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-7(2)10(13-8(3)15)11(16)14-9(12(17)18)5-6-19-4/h7,9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyWQMMIXWZXCNHGC-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.25
Rot. Bonds8

About 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid

2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid (PubChem CID 62480176) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid
PubChem CID62480176
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C(NC(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-7(2)10(13-8(3)15)11(16)14-9(12(17)18)5-6-19-4/h7,9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyWQMMIXWZXCNHGC-UHFFFAOYSA-N
XLogP-0.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
CID 117064517
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 54018653
2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-methoxybutanoic acid
CID 62478300
4-methoxy-2-(2-methylpentanoylamino)butanoic acid
CID 62478938
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
(2S,3S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61137926
5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391
2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 43171197
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82781084
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 73350152
2-[(3-methoxy-2-methylpropanoyl)amino]-3-methylbutanoic acid
CID 119170014
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid (CID 62480176) is 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)C(NC(C)=O)C(C)C)C(=O)O.
What is the InChIKey of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid?
The InChIKey is WQMMIXWZXCNHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-7(2)10(13-8(3)15)11(16)14-9(12(17)18)5-6-19-4/h7,9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid?
2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 62480176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).