(2S)-2-(3-cyano-3-methylbutoxy)propanoic acid

C9H15NO3 — CID 104876020

IUPAC(2S)-2-(3-cyano-3-methylbutoxy)propanoic acid
SMILESC[C@H](OCCC(C)(C)C#N)C(=O)O
InChIInChI=1S/C9H15NO3/c1-7(8(11)12)13-5-4-9(2,3)6-10/h7H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyLEMFUVAJFRBSIB-ZETCQYMHSA-N
MW185.22 g/mol
LogP1.42
Rot. Bonds5

About (2S)-2-(3-cyano-3-methylbutoxy)propanoic acid

(2S)-2-(3-cyano-3-methylbutoxy)propanoic acid (PubChem CID 104876020) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S)-2-(3-cyano-3-methylbutoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-cyano-3-methylbutoxy)propanoic acid
PubChem CID104876020
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S)-2-(3-cyano-3-methylbutoxy)propanoic acid
SMILESC[C@H](OCCC(C)(C)C#N)C(=O)O
InChIInChI=1S/C9H15NO3/c1-7(8(11)12)13-5-4-9(2,3)6-10/h7H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyLEMFUVAJFRBSIB-ZETCQYMHSA-N
XLogP1.42
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-difluorobutoxy)propanoic acid
CID 84658279
(2S)-2-(3,3,3-trifluoropropoxy)propanoic acid
CID 104876409
(2R)-2-(4-cyanobutoxy)propanoic acid
CID 104875176
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile
CID 102722169
2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
CID 65252348
2-but-3-enoxypropanoic acid
CID 43128770
2-(2-fluoroethoxy)propanoic acid
CID 84648269
(2S)-2-(2-hydroxy-2,3-dimethylbutoxy)propanoic acid
CID 104930414
(2S)-2-but-3-ynoxypropanoic acid
CID 104876016
2-(2-tert-butylsulfonylethoxy)propanoic acid
CID 106721813
3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid
CID 65250665
2-(2-aminooxyethoxy)propanoic acid
CID 175557781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyano-3-methylbutoxy)propanoic acid?
The IUPAC name of (2S)-2-(3-cyano-3-methylbutoxy)propanoic acid (CID 104876020) is (2S)-2-(3-cyano-3-methylbutoxy)propanoic acid.
What is the SMILES notation for (2S)-2-(3-cyano-3-methylbutoxy)propanoic acid?
The canonical SMILES for (2S)-2-(3-cyano-3-methylbutoxy)propanoic acid is C[C@H](OCCC(C)(C)C#N)C(=O)O.
What is the InChIKey of (2S)-2-(3-cyano-3-methylbutoxy)propanoic acid?
The InChIKey is LEMFUVAJFRBSIB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(8(11)12)13-5-4-9(2,3)6-10/h7H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-cyano-3-methylbutoxy)propanoic acid?
(2S)-2-(3-cyano-3-methylbutoxy)propanoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyano-3-methylbutoxy)propanoic acid is sourced from PubChem (CID 104876020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).