(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid

C20H25NO3 — CID 120511483

IUPAC(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESCCCCOc1ccc(CN[C@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H25NO3/c1-2-3-13-24-18-11-9-17(10-12-18)15-21-19(20(22)23)14-16-7-5-4-6-8-16/h4-12,19,21H,2-3,13-15H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeyFICSPKWLCLHDEW-LJQANCHMSA-N
MW327.42 g/mol
LogP3.65
Rot. Bonds10

About (2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid

(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid (PubChem CID 120511483) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
PubChem CID120511483
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESCCCCOc1ccc(CN[C@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H25NO3/c1-2-3-13-24-18-11-9-17(10-12-18)15-21-19(20(22)23)14-16-7-5-4-6-8-16/h4-12,19,21H,2-3,13-15H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeyFICSPKWLCLHDEW-LJQANCHMSA-N
XLogP3.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.65
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

(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine
CID 97301836
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
2-(benzylamino)nonanoic acid
CID 54889620
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 120510718
2-[(4-butoxyphenyl)methylamino]-2-phenylethanol
CID 119134482

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid (CID 120511483) is (2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid is CCCCOc1ccc(CN[C@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid?
The InChIKey is FICSPKWLCLHDEW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-3-13-24-18-11-9-17(10-12-18)15-21-19(20(22)23)14-16-7-5-4-6-8-16/h4-12,19,21H,2-3,13-15H2,1H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid?
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 120511483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).