3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid

C14H21NO3 — CID 82327539

IUPAC3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
SMILESCCC(CO)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-2-13(11-16)15(9-8-14(17)18)10-12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3,(H,17,18)
InChIKeyWEDIRORSQOKJOD-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.73
Rot. Bonds8

About 3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid

3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid (PubChem CID 82327539) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
PubChem CID82327539
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
SMILESCCC(CO)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-2-13(11-16)15(9-8-14(17)18)10-12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3,(H,17,18)
InChIKeyWEDIRORSQOKJOD-UHFFFAOYSA-N
XLogP1.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 7553
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3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
3-(N-Benzyl-N-methylamino)propan-1-ol
CID 79884
2-Aziridinemethanol, 1-(phenylmethyl)-
CID 3047321
1-Benzylazetidine-2-carboxylic acid
CID 288936
1-Benzylazetidine-3-carboxylic acid
CID 3161318
Benzyl(2-hydroxyethyl)dimethylammonium chloride
CID 3014549
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
2-Methyl-3-(1-phenylethylamino)propanoic acid
CID 2826778
N-Benzyl-2-hydroxy-N,N-dimethylethan-1-aminium bromide
CID 10706443

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid (CID 82327539) is 3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid is CCC(CO)N(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid?
The InChIKey is WEDIRORSQOKJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-13(11-16)15(9-8-14(17)18)10-12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3,(H,17,18).
What are the key properties of 3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid?
3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 82327539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).