5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid

C14H20N2O4S — CID 115412279

IUPAC5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
SMILESCOc1ccc(NC(=O)NCC(C)CSC)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O4S/c1-9(8-21-3)7-15-14(19)16-12-5-4-10(20-2)6-11(12)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyIDYCUHFZOJOMRA-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.51
Rot. Bonds7

About 5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid

5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid (PubChem CID 115412279) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
PubChem CID115412279
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
SMILESCOc1ccc(NC(=O)NCC(C)CSC)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O4S/c1-9(8-21-3)7-15-14(19)16-12-5-4-10(20-2)6-11(12)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyIDYCUHFZOJOMRA-UHFFFAOYSA-N
XLogP2.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid
CID 106191120
2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
2-amino-5-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63983695
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 115412131
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid
CID 104829305
5-methoxy-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 115412185
5-methoxy-2-[(4-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 115410936
2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid
CID 115412229
5-methoxy-2-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 115411509
3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 63958629
2-(diethylcarbamoylamino)-5-methoxybenzoic acid
CID 113304987

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid?
The IUPAC name of 5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid (CID 115412279) is 5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid is COc1ccc(NC(=O)NCC(C)CSC)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid?
The InChIKey is IDYCUHFZOJOMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9(8-21-3)7-15-14(19)16-12-5-4-10(20-2)6-11(12)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid?
5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 115412279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).