(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid

C22H20N2O4S — CID 42080951

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12
InChIInChI=1S/C22H20N2O4S/c1-14-10-11-21(18-8-3-2-6-16(14)18)29(27,28)24-20(22(25)26)12-15-13-23-19-9-5-4-7-17(15)19/h2-11,13,20,23-24H,12H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyXFRAZCROGQXNHI-FQEVSTJZSA-N
MW408.48 g/mol
LogP3.60
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid (PubChem CID 42080951) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
PubChem CID42080951
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12
InChIInChI=1S/C22H20N2O4S/c1-14-10-11-21(18-8-3-2-6-16(14)18)29(27,28)24-20(22(25)26)12-15-13-23-19-9-5-4-7-17(15)19/h2-11,13,20,23-24H,12H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyXFRAZCROGQXNHI-FQEVSTJZSA-N
XLogP3.60
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
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(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine
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2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 114805226
(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 29276544
2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 2964739
(2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 40822945
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpyrazol-3-yl)sulfonylamino]propanoic acid
CID 146121586
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 14048720

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid (CID 42080951) is (2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid?
The InChIKey is XFRAZCROGQXNHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-14-10-11-21(18-8-3-2-6-16(14)18)29(27,28)24-20(22(25)26)12-15-13-23-19-9-5-4-7-17(15)19/h2-11,13,20,23-24H,12H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid has a molecular weight of 408.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 42080951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).