(2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid

C14H25NO4 — CID 171467336

IUPAC(2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid
SMILESCC(C)=CCOC[C@@H](NC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO4/c1-10(2)6-7-19-9-11(13(17)18)15-12(16)8-14(3,4)5/h6,11H,7-9H2,1-5H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyVMPUGQFIKWEQOD-LLVKDONJSA-N
MW271.36 g/mol
LogP1.97
Rot. Bonds7

About (2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid

(2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid (PubChem CID 171467336) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid
PubChem CID171467336
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid
SMILESCC(C)=CCOC[C@@H](NC(=O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO4/c1-10(2)6-7-19-9-11(13(17)18)15-12(16)8-14(3,4)5/h6,11H,7-9H2,1-5H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyVMPUGQFIKWEQOD-LLVKDONJSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutanoylamino)pentanoic acid
CID 43631047
(2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid
CID 87077809
(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid
CID 70123658
(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid
CID 134175354
(2R)-4-hydroxy-2-[(3-methoxy-3-methylbutanoyl)amino]butanoic acid
CID 107823761
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
(2R)-2-acetamido-3-but-3-enoxypropanoic acid
CID 46900123
2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
CID 81076644
(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 172607861
3,3-dimethyl-N-[(3R)-2-methyl-4-oxopentan-3-yl]butanamide
CID 142180452

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid?
The IUPAC name of (2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid (CID 171467336) is (2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid.
What is the SMILES notation for (2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid?
The canonical SMILES for (2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid is CC(C)=CCOC[C@@H](NC(=O)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid?
The InChIKey is VMPUGQFIKWEQOD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(2)6-7-19-9-11(13(17)18)15-12(16)8-14(3,4)5/h6,11H,7-9H2,1-5H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid?
(2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,3-dimethylbutanoylamino)-3-(3-methylbut-2-enoxy)propanoic acid is sourced from PubChem (CID 171467336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).