(2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid

C20H19N3O6S — CID 40822945

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
SMILESCc1cc2c(cc1S(=O)(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)NC(=O)CO2
InChIInChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyRAMKHWNEZHGHEH-INIZCTEOSA-N
MW429.45 g/mol
LogP1.78
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid (PubChem CID 40822945) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
PubChem CID40822945
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
SMILESCc1cc2c(cc1S(=O)(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)NC(=O)CO2
InChIInChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyRAMKHWNEZHGHEH-INIZCTEOSA-N
XLogP1.78
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid (CID 40822945) is (2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid is Cc1cc2c(cc1S(=O)(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)NC(=O)CO2.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
The InChIKey is RAMKHWNEZHGHEH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid has a molecular weight of 429.45 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 40822945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).