5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid

C21H20N2O7S — CID 18896905

IUPAC5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
SMILESCCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C21H20N2O7S/c1-2-17(20(28)23-13-6-7-16(24)15(11-13)21(29)30)31-14-5-3-4-12(10-14)22-18(25)8-9-19(26)27/h3-11,17,24H,2H2,1H3,(H,22,25)(H,23,28)(H,26,27)(H,29,30)/b9-8+
InChIKeyNHMJDSALBGDTHG-CMDGGOBGSA-N
MW444.47 g/mol
LogP3.18
Rot. Bonds9

About 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid

5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid (PubChem CID 18896905) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
PubChem CID18896905
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
SMILESCCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C21H20N2O7S/c1-2-17(20(28)23-13-6-7-16(24)15(11-13)21(29)30)31-14-5-3-4-12(10-14)22-18(25)8-9-19(26)27/h3-11,17,24H,2H2,1H3,(H,22,25)(H,23,28)(H,26,27)(H,29,30)/b9-8+
InChIKeyNHMJDSALBGDTHG-CMDGGOBGSA-N
XLogP3.18
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896870
5-[2-[3-[(2-carboxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18895753
2-hydroxy-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907189
(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896908
(E)-4-oxo-4-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18898809
(E)-4-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898808
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901998
5-[2-[3-[[(E)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 19306670
5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 19314158
5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 19309550
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid (CID 18896905) is 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid is CCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?
The InChIKey is NHMJDSALBGDTHG-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-2-17(20(28)23-13-6-7-16(24)15(11-13)21(29)30)31-14-5-3-4-12(10-14)22-18(25)8-9-19(26)27/h3-11,17,24H,2H2,1H3,(H,22,25)(H,23,28)(H,26,27)(H,29,30)/b9-8+.
What are the key properties of 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid?
5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid has a molecular weight of 444.47 g/mol, XLogP of 3.18, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 18896905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).