5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid

C16H16N2O7 — CID 5037457

IUPAC5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)CC(NCc1ccco1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H16N2O7/c19-13-4-3-9(6-11(13)16(23)24)18-15(22)12(7-14(20)21)17-8-10-2-1-5-25-10/h1-6,12,17,19H,7-8H2,(H,18,22)(H,20,21)(H,23,24)
InChIKeyVIYFPBXLEAMKTA-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.25
Rot. Bonds8

About 5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid

5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 5037457) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is 5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid
PubChem CID5037457
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)CC(NCc1ccco1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H16N2O7/c19-13-4-3-9(6-11(13)16(23)24)18-15(22)12(7-14(20)21)17-8-10-2-1-5-25-10/h1-6,12,17,19H,7-8H2,(H,18,22)(H,20,21)(H,23,24)
InChIKeyVIYFPBXLEAMKTA-UHFFFAOYSA-N
XLogP1.25
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 1077880
2-(furan-2-ylmethylamino)-N-phenylpropanamide
CID 43083282
(3S)-4-anilino-3-(benzylamino)-4-oxobutanoic acid
CID 951097
2-(furan-2-ylmethylamino)-N-(3-pyrrolidin-1-ylphenyl)hexanamide
CID 119107045
(2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 1297837
5-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 79012462
5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid
CID 61159504
4-(furan-2-ylmethylamino)-5-oxo-5-phenylpentanoic acid
CID 82347367
2-bromo-4-(furan-2-ylmethylamino)benzoic acid
CID 107281668
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 51402578
4-(2,5-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 4095700

Frequently Asked Questions

What is the IUPAC name of 5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid (CID 5037457) is 5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid is O=C(O)CC(NCc1ccco1)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is VIYFPBXLEAMKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c19-13-4-3-9(6-11(13)16(23)24)18-15(22)12(7-14(20)21)17-8-10-2-1-5-25-10/h1-6,12,17,19H,7-8H2,(H,18,22)(H,20,21)(H,23,24).
What are the key properties of 5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid?
5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 348.31 g/mol, XLogP of 1.25, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 5037457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).