(2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid

C25H24N2O4S — CID 25067037

IUPAC(2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid
SMILESCCN(c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H24N2O4S/c1-2-26(23(25(28)29)17-19-11-5-3-6-12-19)24-18-27(22-16-10-9-15-21(22)24)32(30,31)20-13-7-4-8-14-20/h3-16,18,23H,2,17H2,1H3,(H,28,29)/t23-/m0/s1
InChIKeyHRJUXHGKECNBJN-QHCPKHFHSA-N
MW448.54 g/mol
LogP4.40
Rot. Bonds8

About (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid

(2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid (PubChem CID 25067037) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid
PubChem CID25067037
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name(2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid
SMILESCCN(c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H24N2O4S/c1-2-26(23(25(28)29)17-19-11-5-3-6-12-19)24-18-27(22-16-10-9-15-21(22)24)32(30,31)20-13-7-4-8-14-20/h3-16,18,23H,2,17H2,1H3,(H,28,29)/t23-/m0/s1
InChIKeyHRJUXHGKECNBJN-QHCPKHFHSA-N
XLogP4.40
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 71694981
1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
CID 59596767
2-amino-3-[1-(benzenesulfonyl)indol-3-yl]propan-1-ol;hydrochloride
CID 170893359
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
CID 165354789
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
CID 10521192
2-[ethyl(propylamino)amino]-3-phenylpropanoic acid
CID 67530430
1-(benzenesulfonyl)indol-3-amine
CID 142808384
N-[4-[1-(benzenesulfonyl)indol-3-yl]-1,3-thiazol-2-yl]-N-benzylacetamide
CID 71694887
[1-(benzenesulfonyl)indol-3-yl]-trimethylsilane
CID 12908469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid (CID 25067037) is (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid is CCN(c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid?
The InChIKey is HRJUXHGKECNBJN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-2-26(23(25(28)29)17-19-11-5-3-6-12-19)24-18-27(22-16-10-9-15-21(22)24)32(30,31)20-13-7-4-8-14-20/h3-16,18,23H,2,17H2,1H3,(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid?
(2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid has a molecular weight of 448.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]-ethylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 25067037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).