(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid

C26H25N3O4S — CID 118736478

IUPAC(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cc1cccs1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H25N3O4S/c30-24(15-19-9-6-12-34-19)28-22(14-18-16-27-21-11-5-4-10-20(18)21)25(31)29-23(26(32)33)13-17-7-2-1-3-8-17/h1-12,16,22-23,27H,13-15H2,(H,28,30)(H,29,31)(H,32,33)/t22-,23-/m0/s1
InChIKeyLCSVKIVYYRUPGI-GOTSBHOMSA-N
MW475.57 g/mol
LogP3.31
Rot. Bonds10

About (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 118736478) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID118736478
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cc1cccs1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H25N3O4S/c30-24(15-19-9-6-12-34-19)28-22(14-18-16-27-21-11-5-4-10-20(18)21)25(31)29-23(26(32)33)13-17-7-2-1-3-8-17/h1-12,16,22-23,27H,13-15H2,(H,28,30)(H,29,31)(H,32,33)/t22-,23-/m0/s1
InChIKeyLCSVKIVYYRUPGI-GOTSBHOMSA-N
XLogP3.31
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid (CID 118736478) is (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid is O=C(Cc1cccs1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LCSVKIVYYRUPGI-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H25N3O4S/c30-24(15-19-9-6-12-34-19)28-22(14-18-16-27-21-11-5-4-10-20(18)21)25(31)29-23(26(32)33)13-17-7-2-1-3-8-17/h1-12,16,22-23,27H,13-15H2,(H,28,30)(H,29,31)(H,32,33)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 475.57 g/mol, XLogP of 3.31, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118736478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).