(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid

C11H21NO5 — CID 119360709

IUPAC(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
SMILESCOCCOCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H21NO5/c1-8(2)10(11(14)15)12-9(13)4-5-17-7-6-16-3/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyIVBQQZNJSLPAFN-JTQLQIEISA-N
MW247.29 g/mol
LogP0.26
Rot. Bonds9

About (2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 119360709) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID119360709
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
SMILESCOCCOCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H21NO5/c1-8(2)10(11(14)15)12-9(13)4-5-17-7-6-16-3/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyIVBQQZNJSLPAFN-JTQLQIEISA-N
XLogP0.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-methoxyethylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 82043220
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104204
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136509
(2S)-2-[[2-(2-methoxyethoxy)acetyl]amino]-3-methylpentanoic acid
CID 61172189
2-[(3-methoxy-2-methylpropanoyl)amino]-3-methylbutanoic acid
CID 119170014
(2R)-2-[3-(2-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 92923984
2-[2-(3-methoxypropoxy)ethylcarbamoylamino]-3-methylbutanoic acid
CID 103178187
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxypropanamide
CID 79252546
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid (CID 119360709) is (2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid is COCCOCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is IVBQQZNJSLPAFN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO5/c1-8(2)10(11(14)15)12-9(13)4-5-17-7-6-16-3/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 247.29 g/mol, XLogP of 0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119360709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).