3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid

C17H25NO4 — CID 95530859

IUPAC3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid
SMILESCCCCOC(=O)c1cccc(N(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C17H25NO4/c1-4-5-11-22-17(21)14-7-6-8-15(12-14)18(13(2)3)10-9-16(19)20/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,19,20)
InChIKeyJOZKLVKLUSGKCS-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.33
Rot. Bonds9

About 3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid

3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid (PubChem CID 95530859) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid
PubChem CID95530859
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid
SMILESCCCCOC(=O)c1cccc(N(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C17H25NO4/c1-4-5-11-22-17(21)14-7-6-8-15(12-14)18(13(2)3)10-9-16(19)20/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,19,20)
InChIKeyJOZKLVKLUSGKCS-UHFFFAOYSA-N
XLogP3.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(N-propan-2-yl-3-propoxycarbonylanilino)propanoic acid
CID 82318638
3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid
CID 82320462
3-(3-propoxycarbonyl-N-prop-2-ynylanilino)propanoic acid
CID 82320263
(111C)butyl benzoate
CID 11994383
hexyl 4-[hexyl(propan-2-yl)amino]benzoate
CID 139788794
butyl 3-carbamoylbenzoate
CID 112725414
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid (CID 95530859) is 3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid is CCCCOC(=O)c1cccc(N(CCC(=O)O)C(C)C)c1.
What is the InChIKey of 3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid?
The InChIKey is JOZKLVKLUSGKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-5-11-22-17(21)14-7-6-8-15(12-14)18(13(2)3)10-9-16(19)20/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid?
3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxycarbonyl-N-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 95530859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).