3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid

C12H18N2O2 — CID 103258930

IUPAC3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid
SMILESCC(C)C(N[C@@H](C)c1ccncc1)C(=O)O
InChIInChI=1S/C12H18N2O2/c1-8(2)11(12(15)16)14-9(3)10-4-6-13-7-5-10/h4-9,11,14H,1-3H3,(H,15,16)/t9-,11?/m0/s1
InChIKeyNTCYKDQJFYIHSH-FTNKSUMCSA-N
MW222.29 g/mol
LogP1.84
Rot. Bonds5

About 3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid

3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid (PubChem CID 103258930) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid
PubChem CID103258930
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid
SMILESCC(C)C(N[C@@H](C)c1ccncc1)C(=O)O
InChIInChI=1S/C12H18N2O2/c1-8(2)11(12(15)16)14-9(3)10-4-6-13-7-5-10/h4-9,11,14H,1-3H3,(H,15,16)/t9-,11?/m0/s1
InChIKeyNTCYKDQJFYIHSH-FTNKSUMCSA-N
XLogP1.84
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid
CID 81405988
2-phenyl-2-[[(1R)-1-pyridin-4-ylethyl]amino]acetic acid
CID 103258955
2-(1-pyridin-4-ylethylamino)pentanoic acid
CID 65055511
1-phenyl-N-[(1R)-1-pyridin-4-ylethyl]ethanamine
CID 81405685
3-methyl-2-[[(1R)-1-pyridin-2-ylethyl]amino]butanoic acid
CID 103258388
1,1-difluoro-N-[(1R)-1-pyridin-4-ylethyl]propan-2-amine
CID 102869888
2-methyl-1-phenyl-N-(1-pyridin-4-ylethyl)propan-1-amine
CID 43685407
3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
CID 60890928
N-tert-butyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]propanamide
CID 81410714
3-methyl-2-[1-(3-methylpyrazin-2-yl)ethylamino]butanoic acid
CID 114080328
1-(4-propan-2-ylphenyl)-N-[(1R)-1-pyridin-4-ylethyl]ethanamine
CID 81406241
(2S)-2-[[(1R)-1-pyridin-4-ylethyl]amino]propan-1-ol
CID 93082825

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid (CID 103258930) is 3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid is CC(C)C(N[C@@H](C)c1ccncc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid?
The InChIKey is NTCYKDQJFYIHSH-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)11(12(15)16)14-9(3)10-4-6-13-7-5-10/h4-9,11,14H,1-3H3,(H,15,16)/t9-,11?/m0/s1.
What are the key properties of 3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid?
3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]butanoic acid is sourced from PubChem (CID 103258930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).