3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid

C16H23NO4 — CID 82329065

IUPAC3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCCc1ccccc1)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C16H23NO4/c1-12(15(18)19)11-17(13(2)16(20)21)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUMOYRJXHOGTLMV-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.12
Rot. Bonds9

About 3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid

3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid (PubChem CID 82329065) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
PubChem CID82329065
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCCc1ccccc1)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C16H23NO4/c1-12(15(18)19)11-17(13(2)16(20)21)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUMOYRJXHOGTLMV-UHFFFAOYSA-N
XLogP2.12
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 62853866
2-methyl-3-[2-methylpropyl(2-phenylethyl)amino]propanoic acid
CID 82328998
2-[cyclopropyl(3-phenylpropyl)amino]propanoic acid
CID 122083043
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
3-[ethyl(1-phenylpropan-2-yl)amino]-2-methylpropanoic acid
CID 65060873
3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid
CID 82329035
3-[(2,2-dimethyl-5-phenylpentanoyl)-methylamino]-2-methylpropanoic acid
CID 119228008
2-methyl-4-phenylbutanoic acid
CID 66896591
2,3-dimethyl-4-[methyl(3-phenylpropyl)amino]-4-oxobutanoic acid
CID 103496592
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
2-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 62115110

Frequently Asked Questions

What is the IUPAC name of 3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid (CID 82329065) is 3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid is CC(CN(CCCc1ccccc1)C(C)C(=O)O)C(=O)O.
What is the InChIKey of 3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid?
The InChIKey is UMOYRJXHOGTLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(15(18)19)11-17(13(2)16(20)21)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid?
3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82329065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).