(3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate

C13H19NO3 — CID 2266359

IUPAC(3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate
SMILESCCCCOc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1
InChIInChI=1S/C13H19NO3/c1-2-3-8-17-11-6-4-10(5-7-11)12(14)9-13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyMBSPCPOKMWFVAG-LBPRGKRZSA-N
MW237.30 g/mol
LogP0.29
Rot. Bonds7

About (3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate

(3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate (PubChem CID 2266359) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate
PubChem CID2266359
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate
SMILESCCCCOc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1
InChIInChI=1S/C13H19NO3/c1-2-3-8-17-11-6-4-10(5-7-11)12(14)9-13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyMBSPCPOKMWFVAG-LBPRGKRZSA-N
XLogP0.29
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-propoxyphenyl)butanedioate
CID 7037635
(5R)-5-azaniumyl-5-(4-ethoxyphenyl)pentanoate
CID 28931195
(2R)-2-[4-[4-[4-[(1S)-1,2-dicarboxylatoethyl]phenoxy]butoxy]phenyl]butanedioate
CID 7563904
2-(4-pentoxyphenyl)acetate
CID 7009494
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
3-(4-butoxyphenyl)-4-methylpentan-2-one
CID 154210646
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
1-(4-dodecoxyphenyl)ethyl carbamate
CID 67909765
(3S)-3-[(4-fluorophenyl)sulfonylamino]-3-(4-propoxyphenyl)propanoate
CID 7323445
bis(4-octoxyphenyl)methanol
CID 139262063

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate?
The IUPAC name of (3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate (CID 2266359) is (3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate.
What is the SMILES notation for (3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate?
The canonical SMILES for (3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate is CCCCOc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1.
What is the InChIKey of (3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate?
The InChIKey is MBSPCPOKMWFVAG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-8-17-11-6-4-10(5-7-11)12(14)9-13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate?
(3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate has a molecular weight of 237.30 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate is sourced from PubChem (CID 2266359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).