(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid

C26H24N2O2S — CID 155021919

IUPAC(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid
SMILESCc1ccc(C#Cc2ccc(CCN[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIInChI=1S/C26H24N2O2S/c1-18-6-8-19(9-7-18)10-11-21-12-13-22(31-21)14-15-27-25(26(29)30)16-20-17-28-24-5-3-2-4-23(20)24/h2-9,12-13,17,25,27-28H,14-16H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyZOGIIBNEEDJVMD-VWLOTQADSA-N
MW428.56 g/mol
LogP4.77
Rot. Bonds7

About (2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid (PubChem CID 155021919) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid
PubChem CID155021919
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid
SMILESCc1ccc(C#Cc2ccc(CCN[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIInChI=1S/C26H24N2O2S/c1-18-6-8-19(9-7-18)10-11-21-12-13-22(31-21)14-15-27-25(26(29)30)16-20-17-28-24-5-3-2-4-23(20)24/h2-9,12-13,17,25,27-28H,14-16H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyZOGIIBNEEDJVMD-VWLOTQADSA-N
XLogP4.77
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate
CID 59104387
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
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(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
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(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433
CID 154660254
CID 154660254
2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
CID 16585471
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid
CID 51519410
2-[2-(benzenesulfonyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid
CID 139660536

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid (CID 155021919) is (2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid is Cc1ccc(C#Cc2ccc(CCN[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid?
The InChIKey is ZOGIIBNEEDJVMD-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-18-6-8-19(9-7-18)10-11-21-12-13-22(31-21)14-15-27-25(26(29)30)16-20-17-28-24-5-3-2-4-23(20)24/h2-9,12-13,17,25,27-28H,14-16H2,1H3,(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid has a molecular weight of 428.56 g/mol, XLogP of 4.77, 7 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-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid is sourced from PubChem (CID 155021919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).