(2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid

C9H19NO4 — CID 142490853

IUPAC(2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid
SMILESCN[C@@H](COCCC(C)(C)O)C(=O)O
InChIInChI=1S/C9H19NO4/c1-9(2,13)4-5-14-6-7(10-3)8(11)12/h7,10,13H,4-6H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyYNKURYKQYPDSHX-ZETCQYMHSA-N
MW205.25 g/mol
LogP-0.16
Rot. Bonds7

About (2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid

(2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid (PubChem CID 142490853) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is (2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid
PubChem CID142490853
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name(2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid
SMILESCN[C@@H](COCCC(C)(C)O)C(=O)O
InChIInChI=1S/C9H19NO4/c1-9(2,13)4-5-14-6-7(10-3)8(11)12/h7,10,13H,4-6H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyYNKURYKQYPDSHX-ZETCQYMHSA-N
XLogP-0.16
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid
CID 106666683
(2S)-2-(methylamino)-3-propoxypropanoic acid
CID 142490785
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(methylamino)propanoic acid
CID 104565015
(2R)-3-butoxy-2-(methylamino)propanoic acid
CID 89283521
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 23363391
(2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride
CID 170898246
(2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal
CID 146517514
4-hydroperoxy-2-(methylamino)butanoic acid
CID 59881531
2-methyl-4-[1-(methylamino)ethoxy]butan-2-ol
CID 153090500
(2R)-2-[[(2R)-2-[[(2R)-3-butoxy-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 89283477
2-(cyclopropylamino)-3-(3,3,3-trifluoropropoxy)propanoic acid
CID 82956739
4-(2,2-difluoroethoxy)-2-methyl-2-(methylamino)butanoic acid
CID 82005976

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid (CID 142490853) is (2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid is CN[C@@H](COCCC(C)(C)O)C(=O)O.
What is the InChIKey of (2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid?
The InChIKey is YNKURYKQYPDSHX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19NO4/c1-9(2,13)4-5-14-6-7(10-3)8(11)12/h7,10,13H,4-6H2,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid?
(2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid has a molecular weight of 205.25 g/mol, XLogP of -0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-hydroxy-3-methylbutoxy)-2-(methylamino)propanoic acid is sourced from PubChem (CID 142490853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).