3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid

C16H25NO2 — CID 82329035

IUPAC3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid
SMILESCCC(C)N(CCCc1ccccc1)CCC(=O)O
InChIInChI=1S/C16H25NO2/c1-3-14(2)17(13-11-16(18)19)12-7-10-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,18,19)
InChIKeyKMBMMDGXWRSMJU-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.19
Rot. Bonds9

About 3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid

3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid (PubChem CID 82329035) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid
PubChem CID82329035
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid
SMILESCCC(C)N(CCCc1ccccc1)CCC(=O)O
InChIInChI=1S/C16H25NO2/c1-3-14(2)17(13-11-16(18)19)12-7-10-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,18,19)
InChIKeyKMBMMDGXWRSMJU-UHFFFAOYSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
3-[1-carboxyethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 82329065
3-[1-phenylpropyl(propyl)amino]propanoic acid
CID 119135012
3-[butanoyl(2-phenylethyl)amino]propanoic acid
CID 82323377
3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one
CID 110176523
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
N-butan-2-yl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140692
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
3-[cyclopropyl(3-phenylpropyl)amino]propanoic acid
CID 60838690

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid?
The IUPAC name of 3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid (CID 82329035) is 3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid is CCC(C)N(CCCc1ccccc1)CCC(=O)O.
What is the InChIKey of 3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid?
The InChIKey is KMBMMDGXWRSMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-14(2)17(13-11-16(18)19)12-7-10-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,18,19).
What are the key properties of 3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid?
3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid is sourced from PubChem (CID 82329035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).