(2S)-3-methyl-2-(2-oxopropylamino)butanoic acid

C8H15NO3 — CID 54184778

IUPAC(2S)-3-methyl-2-(2-oxopropylamino)butanoic acid
SMILESCC(=O)CN[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5,7,9H,4H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyPEIJGFQXVYTKOX-ZETCQYMHSA-N
MW173.21 g/mol
LogP0.27
Rot. Bonds5

About (2S)-3-methyl-2-(2-oxopropylamino)butanoic acid

(2S)-3-methyl-2-(2-oxopropylamino)butanoic acid (PubChem CID 54184778) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-oxopropylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-oxopropylamino)butanoic acid
PubChem CID54184778
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(2S)-3-methyl-2-(2-oxopropylamino)butanoic acid
SMILESCC(=O)CN[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5,7,9H,4H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyPEIJGFQXVYTKOX-ZETCQYMHSA-N
XLogP0.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Acetyl-L-valine
CID 66789
N-acetyl-D-valine
CID 76475
N-(2-cyanoethyl)valine
CID 11665476
N-Methyl-L-valine
CID 444080
N-Acetylvaline
CID 227752
N-(3-Methyl-1-oxobutyl)-L-alanine
CID 129285
N-Methylvaline
CID 4378
2-Hydroxyethylvaline
CID 107912
2-[(5-Methyl-3-oxohexyl)amino]propanoic acid
CID 85213140
N-Methyl-D-valine
CID 6951143
N-Ethyl-L-valine
CID 10729971
N-(carboxymethyl)valine
CID 558642

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-oxopropylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-oxopropylamino)butanoic acid (CID 54184778) is (2S)-3-methyl-2-(2-oxopropylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-oxopropylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-oxopropylamino)butanoic acid is CC(=O)CN[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(2-oxopropylamino)butanoic acid?
The InChIKey is PEIJGFQXVYTKOX-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5,7,9H,4H2,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-oxopropylamino)butanoic acid?
(2S)-3-methyl-2-(2-oxopropylamino)butanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-oxopropylamino)butanoic acid is sourced from PubChem (CID 54184778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).