(2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid

C22H24N2O3S — CID 24776325

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
SMILESC[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H24N2O3S/c1-14(15-7-3-2-4-8-15)18(13-28)21(25)24-20(22(26)27)11-16-12-23-19-10-6-5-9-17(16)19/h2-10,12,14,18,20,23,28H,11,13H2,1H3,(H,24,25)(H,26,27)/t14-,18-,20-/m0/s1
InChIKeyNJEGUEXVKDRURH-DCPHZVHLSA-N
MW396.51 g/mol
LogP3.63
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid (PubChem CID 24776325) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
PubChem CID24776325
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
SMILESC[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H24N2O3S/c1-14(15-7-3-2-4-8-15)18(13-28)21(25)24-20(22(26)27)11-16-12-23-19-10-6-5-9-17(16)19/h2-10,12,14,18,20,23,28H,11,13H2,1H3,(H,24,25)(H,26,27)/t14-,18-,20-/m0/s1
InChIKeyNJEGUEXVKDRURH-DCPHZVHLSA-N
XLogP3.63
TPSA82.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid (CID 24776325) is (2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid is C[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The InChIKey is NJEGUEXVKDRURH-DCPHZVHLSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-14(15-7-3-2-4-8-15)18(13-28)21(25)24-20(22(26)27)11-16-12-23-19-10-6-5-9-17(16)19/h2-10,12,14,18,20,23,28H,11,13H2,1H3,(H,24,25)(H,26,27)/t14-,18-,20-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid has a molecular weight of 396.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 24776325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).