5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid

C30H32N2O11S — CID 91257697

IUPAC5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid
SMILESCCc1ccc(C(=O)O)c(C)c1.Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)ccc1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H20N2O9S.C10H12O2/c1-11-6-12(2-4-15(11)19(27)22-13(10-23)7-18(25)26)9-21-32(30,31)14-3-5-17(24)16(8-14)20(28)29;1-3-8-4-5-9(10(11)12)7(2)6-8/h2-6,8,10,13,21,24H,7,9H2,1H3,(H,22,27)(H,25,26)(H,28,29);4-6H,3H2,1-2H3,(H,11,12)/t13-;/m0./s1
InChIKeyKDNXBBBXWLNGKB-ZOWNYOTGSA-N
MW628.66 g/mol
LogP2.90
Rot. Bonds12

About 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid

5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid (PubChem CID 91257697) has the molecular formula C30H32N2O11S and a molecular weight of 628.66 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid
PubChem CID91257697
Molecular FormulaC30H32N2O11S
Molecular Weight628.66 g/mol
Exact Mass628.17
IUPAC Name5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid
SMILESCCc1ccc(C(=O)O)c(C)c1.Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)ccc1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H20N2O9S.C10H12O2/c1-11-6-12(2-4-15(11)19(27)22-13(10-23)7-18(25)26)9-21-32(30,31)14-3-5-17(24)16(8-14)20(28)29;1-3-8-4-5-9(10(11)12)7(2)6-8/h2-6,8,10,13,21,24H,7,9H2,1H3,(H,22,27)(H,25,26)(H,28,29);4-6H,3H2,1-2H3,(H,11,12)/t13-;/m0./s1
InChIKeyKDNXBBBXWLNGKB-ZOWNYOTGSA-N
XLogP2.90
TPSA224.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 90814128
2-hydroxy-5-[[5-(1-oxobutan-2-ylcarbamoyl)pyrazin-2-yl]methylsulfamoyl]benzoic acid
CID 20774982
2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
CID 59073840
5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774914
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-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
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
bis(N-[(4-acetylphenyl)methyl]-4-hydroxy-3-methylbenzenesulfonamide);2-methylpropane
CID 159833289
5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073801
5-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-hydroxybenzoic acid
CID 43214507
2-hydroxy-5-(pent-3-ynylsulfamoyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid?
The IUPAC name of 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid (CID 91257697) is 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid.
What is the SMILES notation for 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid?
The canonical SMILES for 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid is CCc1ccc(C(=O)O)c(C)c1.Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)ccc1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid?
The InChIKey is KDNXBBBXWLNGKB-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H20N2O9S.C10H12O2/c1-11-6-12(2-4-15(11)19(27)22-13(10-23)7-18(25)26)9-21-32(30,31)14-3-5-17(24)16(8-14)20(28)29;1-3-8-4-5-9(10(11)12)7(2)6-8/h2-6,8,10,13,21,24H,7,9H2,1H3,(H,22,27)(H,25,26)(H,28,29);4-6H,3H2,1-2H3,(H,11,12)/t13-;/m0./s1.
What are the key properties of 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid?
5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid has a molecular weight of 628.66 g/mol, XLogP of 2.90, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid is sourced from PubChem (CID 91257697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).