3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid

C14H19NO5 — CID 60825742

IUPAC3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1ccc(O)cc1O
InChIInChI=1S/C14H19NO5/c1-14(2,3)15(7-6-12(18)19)13(20)10-5-4-9(16)8-11(10)17/h4-5,8,16-17H,6-7H2,1-3H3,(H,18,19)
InChIKeyWMKIHMXDEGFBLN-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.81
Rot. Bonds4

About 3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid

3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid (PubChem CID 60825742) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid
PubChem CID60825742
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1ccc(O)cc1O
InChIInChI=1S/C14H19NO5/c1-14(2,3)15(7-6-12(18)19)13(20)10-5-4-9(16)8-11(10)17/h4-5,8,16-17H,6-7H2,1-3H3,(H,18,19)
InChIKeyWMKIHMXDEGFBLN-UHFFFAOYSA-N
XLogP1.81
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194
3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
CID 60989735
3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
CID 106860500
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid
CID 60826033
3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825144
3-[tert-butyl-(2-chloro-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60826969
4-[(2,4-dihydroxybenzoyl)amino]butanoic acid
CID 16796144
3-[tert-butyl-[(3-hydroxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 107737269
3-[tert-butyl(1H-indole-4-carbonyl)amino]propanoic acid
CID 60826642
2,4-dihydroxy-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65110545
3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid
CID 81470318

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid (CID 60825742) is 3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)c1ccc(O)cc1O.
What is the InChIKey of 3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid?
The InChIKey is WMKIHMXDEGFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,3)15(7-6-12(18)19)13(20)10-5-4-9(16)8-11(10)17/h4-5,8,16-17H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid?
3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 60825742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).