(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid

C14H21NO3 — CID 2054301

IUPAC(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid
SMILESCCCCOc1ccc([C@@](C)(N)CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-3-4-9-18-12-7-5-11(6-8-12)14(2,15)10-13(16)17/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKeyFQKDURCKXYFUDK-AWEZNQCLSA-N
MW251.33 g/mol
LogP2.51
Rot. Bonds7

About (3S)-3-amino-3-(4-butoxyphenyl)butanoic acid

(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid (PubChem CID 2054301) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-butoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid
PubChem CID2054301
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid
SMILESCCCCOc1ccc([C@@](C)(N)CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-3-4-9-18-12-7-5-11(6-8-12)14(2,15)10-13(16)17/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKeyFQKDURCKXYFUDK-AWEZNQCLSA-N
XLogP2.51
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 82297847
2-amino-2-(4-propoxyphenyl)propan-1-ol
CID 61056640
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
[3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate
CID 139891609
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
ethane;4-octoxybenzoic acid
CID 144740890
2-(4-pentoxyanilino)acetic acid
CID 15310380
4-pentoxybenzohydrazide
CID 2727702
2-hydroxy-2-(4-propoxyphenyl)propanoic acid
CID 61237802
3-amino-3-(4-methylsulfonylphenyl)butanoic acid
CID 64664945

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-butoxyphenyl)butanoic acid?
The IUPAC name of (3S)-3-amino-3-(4-butoxyphenyl)butanoic acid (CID 2054301) is (3S)-3-amino-3-(4-butoxyphenyl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(4-butoxyphenyl)butanoic acid?
The canonical SMILES for (3S)-3-amino-3-(4-butoxyphenyl)butanoic acid is CCCCOc1ccc([C@@](C)(N)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-amino-3-(4-butoxyphenyl)butanoic acid?
The InChIKey is FQKDURCKXYFUDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-4-9-18-12-7-5-11(6-8-12)14(2,15)10-13(16)17/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)/t14-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-butoxyphenyl)butanoic acid?
(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-butoxyphenyl)butanoic acid is sourced from PubChem (CID 2054301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).