(2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid

C23H27N3O5S — CID 118711921

IUPAC(2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(ccn3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2)cc1
InChIInChI=1S/C23H27N3O5S/c1-15(2)12-20(23(28)29)24-22(27)14-26-11-10-17-13-18(6-9-21(17)26)25-32(30,31)19-7-4-16(3)5-8-19/h4-11,13,15,20,25H,12,14H2,1-3H3,(H,24,27)(H,28,29)/t20-/m0/s1
InChIKeyXXWMOYGHYXDSBO-FQEVSTJZSA-N
MW457.55 g/mol
LogP3.37
Rot. Bonds9

About (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid (PubChem CID 118711921) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid
PubChem CID118711921
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(ccn3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2)cc1
InChIInChI=1S/C23H27N3O5S/c1-15(2)12-20(23(28)29)24-22(27)14-26-11-10-17-13-18(6-9-21(17)26)25-32(30,31)19-7-4-16(3)5-8-19/h4-11,13,15,20,25H,12,14H2,1-3H3,(H,24,27)(H,28,29)/t20-/m0/s1
InChIKeyXXWMOYGHYXDSBO-FQEVSTJZSA-N
XLogP3.37
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid (CID 118711921) is (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid is Cc1ccc(S(=O)(=O)Nc2ccc3c(ccn3CC(=O)N[C@@H](CC(C)C)C(=O)O)c2)cc1.
What is the InChIKey of (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid?
The InChIKey is XXWMOYGHYXDSBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15(2)12-20(23(28)29)24-22(27)14-26-11-10-17-13-18(6-9-21(17)26)25-32(30,31)19-7-4-16(3)5-8-19/h4-11,13,15,20,25H,12,14H2,1-3H3,(H,24,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 457.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]indol-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 118711921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).