3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid

C11H13NO5 — CID 60989735

IUPAC3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc(O)cc1O
InChIInChI=1S/C11H13NO5/c1-12(5-4-10(15)16)11(17)8-3-2-7(13)6-9(8)14/h2-3,6,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyVVNRRSNOIBHKMD-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.64
Rot. Bonds4

About 3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid

3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid (PubChem CID 60989735) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
PubChem CID60989735
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc(O)cc1O
InChIInChI=1S/C11H13NO5/c1-12(5-4-10(15)16)11(17)8-3-2-7(13)6-9(8)14/h2-3,6,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyVVNRRSNOIBHKMD-UHFFFAOYSA-N
XLogP0.64
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
CID 107722045
3-[tert-butyl-(2,4-dihydroxybenzoyl)amino]propanoic acid
CID 60825742
4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
CID 43151825
methyl 2-[(2,4-dihydroxybenzoyl)-methylamino]acetate
CID 43422761
2,4-dihydroxy-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265416
methyl 3-[(2,4-dihydroxybenzoyl)-methylamino]-2-methylpropanoate
CID 55008203
4-[(2,4-dihydroxybenzoyl)amino]butanoic acid
CID 16796144
3-[(1-hydroxynaphthalene-2-carbonyl)-methylamino]propanoic acid
CID 60988949
N-(cyclopentylmethyl)-2,4-dihydroxy-N-methylbenzamide
CID 113347161
methyl 4-[(2-hydroxy-4-methoxybenzoyl)-methylamino]butanoate
CID 60715393
3-[(2-iodo-4-methoxybenzoyl)-methylamino]propanoic acid
CID 119362866
2-[(2-hydroxy-4-methoxybenzoyl)-methylamino]acetic acid
CID 24711323

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid (CID 60989735) is 3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc(O)cc1O.
What is the InChIKey of 3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid?
The InChIKey is VVNRRSNOIBHKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-12(5-4-10(15)16)11(17)8-3-2-7(13)6-9(8)14/h2-3,6,13-14H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid?
3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 60989735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).