(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid

C23H24N2O6S — CID 68815122

IUPAC(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)[nH]c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C23H24N2O6S/c1-4-5-12-31-16-6-9-18(10-7-16)32(28,29)25-22(23(26)27)14-19-15(2)24-21-11-8-17(30-3)13-20(19)21/h6-11,13,22,24-25H,12,14H2,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyCEBTZXYFMCDWFR-QFIPXVFZSA-N
MW456.52 g/mol
LogP2.86
Rot. Bonds9

About (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid

(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 68815122) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
PubChem CID68815122
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)[nH]c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C23H24N2O6S/c1-4-5-12-31-16-6-9-18(10-7-16)32(28,29)25-22(23(26)27)14-19-15(2)24-21-11-8-17(30-3)13-20(19)21/h6-11,13,22,24-25H,12,14H2,1-3H3,(H,26,27)/t22-/m0/s1
InChIKeyCEBTZXYFMCDWFR-QFIPXVFZSA-N
XLogP2.86
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
CID 68814696
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
CID 44592768
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980
(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[(2-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 68814758
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 11678805
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid
CID 11512318
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 11562816
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;4-but-2-ynoxybenzenesulfonyl chloride;2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 157415903
(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[2-methyl-1-[(2-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 68814602
3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
CID 22645004
2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142423
(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 68812447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid (CID 68815122) is (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)[nH]c3ccc(OC)cc23)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is CEBTZXYFMCDWFR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-4-5-12-31-16-6-9-18(10-7-16)32(28,29)25-22(23(26)27)14-19-15(2)24-21-11-8-17(30-3)13-20(19)21/h6-11,13,22,24-25H,12,14H2,1-3H3,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid?
(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 456.52 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 68815122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).