3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid

C13H19NO2 — CID 66667433

IUPAC3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESCC(CN[C@@H](C)c1ccccc1)CC(=O)O
InChIInChI=1S/C13H19NO2/c1-10(8-13(15)16)9-14-11(2)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)/t10?,11-/m0/s1
InChIKeyLUZGHCFTIXFJTK-DTIOYNMSSA-N
MW221.30 g/mol
LogP2.45
Rot. Bonds6

About 3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid

3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid (PubChem CID 66667433) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
PubChem CID66667433
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESCC(CN[C@@H](C)c1ccccc1)CC(=O)O
InChIInChI=1S/C13H19NO2/c1-10(8-13(15)16)9-14-11(2)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)/t10?,11-/m0/s1
InChIKeyLUZGHCFTIXFJTK-DTIOYNMSSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
CID 66666559
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1,4-bis(1-phenylethylamino)butane-2,3-diol
CID 20833353
4-[[(2R)-2-methoxy-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 120689719
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
3-(1-phenylethylamino)propanoic acid
CID 2826777
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
4-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 81073197
1-phenyl-2-(1-phenylethylamino)ethanol
CID 4665183
(1S)-1-phenyl-2-(1-phenylethylamino)ethanol
CID 70464051

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid (CID 66667433) is 3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid is CC(CN[C@@H](C)c1ccccc1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid?
The InChIKey is LUZGHCFTIXFJTK-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(8-13(15)16)9-14-11(2)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)/t10?,11-/m0/s1.
What are the key properties of 3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid?
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 66667433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).