5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid

C20H20N2O9S — CID 90814128

IUPAC5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)Cc1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H20N2O9S/c23-11-14(8-19(26)27)22-18(25)7-12-1-3-13(4-2-12)10-21-32(30,31)15-5-6-17(24)16(9-15)20(28)29/h1-6,9,11,14,21,24H,7-8,10H2,(H,22,25)(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyVOJQXXCHNXLPSQ-AWEZNQCLSA-N
MW464.45 g/mol
LogP0.27
Rot. Bonds11

About 5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid

5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 90814128) has the molecular formula C20H20N2O9S and a molecular weight of 464.45 g/mol. Its IUPAC name is 5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID90814128
Molecular FormulaC20H20N2O9S
Molecular Weight464.45 g/mol
Exact Mass464.09
IUPAC Name5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)Cc1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H20N2O9S/c23-11-14(8-19(26)27)22-18(25)7-12-1-3-13(4-2-12)10-21-32(30,31)15-5-6-17(24)16(9-15)20(28)29/h1-6,9,11,14,21,24H,7-8,10H2,(H,22,25)(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyVOJQXXCHNXLPSQ-AWEZNQCLSA-N
XLogP0.27
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid
CID 91257697
2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
CID 59073840
5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid
CID 10255842
5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774933
5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774914
5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073801
5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073798
2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid
CID 20774982
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
4-(benzylsulfamoyl)-2-carboxyphenolate
CID 54712789
5-(2-aminoethylsulfamoyl)-2-hydroxybenzoic acid
CID 61403327
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 90814128) is 5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is O=C[C@H](CC(=O)O)NC(=O)Cc1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is VOJQXXCHNXLPSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O9S/c23-11-14(8-19(26)27)22-18(25)7-12-1-3-13(4-2-12)10-21-32(30,31)15-5-6-17(24)16(9-15)20(28)29/h1-6,9,11,14,21,24H,7-8,10H2,(H,22,25)(H,26,27)(H,28,29)/t14-/m0/s1.
What are the key properties of 5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 464.45 g/mol, XLogP of 0.27, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 90814128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).