2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid

C22H22N2O4S — CID 141226827

IUPAC2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid
SMILESNC(=O)C1c2c(n(Cc3ccccc3)c3cccc(C(O)C(=O)O)c23)CCC1S
InChIInChI=1S/C22H22N2O4S/c23-21(26)19-16(29)10-9-15-18(19)17-13(20(25)22(27)28)7-4-8-14(17)24(15)11-12-5-2-1-3-6-12/h1-8,16,19-20,25,29H,9-11H2,(H2,23,26)(H,27,28)
InChIKeyFCVLUTASVGVELT-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.62
Rot. Bonds5

About 2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid

2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid (PubChem CID 141226827) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid
PubChem CID141226827
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid
SMILESNC(=O)C1c2c(n(Cc3ccccc3)c3cccc(C(O)C(=O)O)c23)CCC1S
InChIInChI=1S/C22H22N2O4S/c23-21(26)19-16(29)10-9-15-18(19)17-13(20(25)22(27)28)7-4-8-14(17)24(15)11-12-5-2-1-3-6-12/h1-8,16,19-20,25,29H,9-11H2,(H2,23,26)(H,27,28)
InChIKeyFCVLUTASVGVELT-UHFFFAOYSA-N
XLogP2.62
TPSA105.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid (CID 141226827) is 2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid is NC(=O)C1c2c(n(Cc3ccccc3)c3cccc(C(O)C(=O)O)c23)CCC1S.
What is the InChIKey of 2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid?
The InChIKey is FCVLUTASVGVELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c23-21(26)19-16(29)10-9-15-18(19)17-13(20(25)22(27)28)7-4-8-14(17)24(15)11-12-5-2-1-3-6-12/h1-8,16,19-20,25,29H,9-11H2,(H2,23,26)(H,27,28).
What are the key properties of 2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid?
2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid has a molecular weight of 410.50 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 141226827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).