3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid

C15H22N2O4 — CID 107737269

IUPAC3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid
SMILESCN(C(=O)N(CCC(=O)O)C(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)17(9-8-13(19)20)14(21)16(4)11-6-5-7-12(18)10-11/h5-7,10,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyIOFIGDJYDTUJSG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.52
Rot. Bonds4

About 3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid

3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid (PubChem CID 107737269) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid
PubChem CID107737269
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid
SMILESCN(C(=O)N(CCC(=O)O)C(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)17(9-8-13(19)20)14(21)16(4)11-6-5-7-12(18)10-11/h5-7,10,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyIOFIGDJYDTUJSG-UHFFFAOYSA-N
XLogP2.52
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-hydroxy-N-methylanilino)butanoic acid
CID 103828767
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580
(3-hydroxyphenyl)-methylcarbamic acid
CID 20544632
2-[[(3-hydroxyphenyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107737246
6-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107737234
2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 107737206
3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid
CID 60825742
2-amino-N-(3-hydroxyphenyl)-N,2-dimethylpropanamide
CID 107734712
4-(N-ethyl-3-hydroxyanilino)butanoic acid
CID 103275044
2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 107737147
N-(3-hydroxyphenyl)-N-methylpentanamide
CID 107735913
3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid (CID 107737269) is 3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid is CN(C(=O)N(CCC(=O)O)C(C)(C)C)c1cccc(O)c1.
What is the InChIKey of 3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid?
The InChIKey is IOFIGDJYDTUJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)17(9-8-13(19)20)14(21)16(4)11-6-5-7-12(18)10-11/h5-7,10,18H,8-9H2,1-4H3,(H,19,20).
What are the key properties of 3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid?
3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 107737269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).