(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid

C13H19NO3 — CID 125032808

IUPAC(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
SMILESCCCCOc1ccc([C@@H](CN)C(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-2-3-8-17-11-6-4-10(5-7-11)12(9-14)13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyRMPZGYLOLKXFRS-GFCCVEGCSA-N
MW237.30 g/mol
LogP1.99
Rot. Bonds7

About (2S)-3-amino-2-(4-butoxyphenyl)propanoic acid

(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid (PubChem CID 125032808) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-3-amino-2-(4-butoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
PubChem CID125032808
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
SMILESCCCCOc1ccc([C@@H](CN)C(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-2-3-8-17-11-6-4-10(5-7-11)12(9-14)13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyRMPZGYLOLKXFRS-GFCCVEGCSA-N
XLogP1.99
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.99
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)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
CID 7037672
(2R)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
CID 125466729
3-amino-2-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 121229070
(2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
CID 125466727
butyl 3-amino-2-[4-(3,3-diphenylpropoxy)phenyl]propanoate
CID 57103138
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
2-(4-butoxyphenyl)pentanediamide
CID 20546483
1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
CID 150375508
3-amino-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propanoic acid
CID 117417206
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
2-(4-butoxyphenyl)-N-hydroxy-3-phenylpropanamide
CID 53315833
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(4-butoxyphenyl)propanoic acid?
The IUPAC name of (2S)-3-amino-2-(4-butoxyphenyl)propanoic acid (CID 125032808) is (2S)-3-amino-2-(4-butoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-(4-butoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-3-amino-2-(4-butoxyphenyl)propanoic acid is CCCCOc1ccc([C@@H](CN)C(=O)O)cc1.
What is the InChIKey of (2S)-3-amino-2-(4-butoxyphenyl)propanoic acid?
The InChIKey is RMPZGYLOLKXFRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-8-17-11-6-4-10(5-7-11)12(9-14)13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2S)-3-amino-2-(4-butoxyphenyl)propanoic acid?
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(4-butoxyphenyl)propanoic acid is sourced from PubChem (CID 125032808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).