(2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid

C28H28N2O3S — CID 24776328

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
SMILESC[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H28N2O3S/c1-18(19-11-13-21(14-12-19)20-7-3-2-4-8-20)24(17-34)27(31)30-26(28(32)33)15-22-16-29-25-10-6-5-9-23(22)25/h2-14,16,18,24,26,29,34H,15,17H2,1H3,(H,30,31)(H,32,33)/t18-,24+,26-/m0/s1
InChIKeyCKIOTOMZKGPZHH-FODJJAHYSA-N
MW472.61 g/mol
LogP5.30
Rot. Bonds9

About (2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid (PubChem CID 24776328) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
PubChem CID24776328
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
SMILESC[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H28N2O3S/c1-18(19-11-13-21(14-12-19)20-7-3-2-4-8-20)24(17-34)27(31)30-26(28(32)33)15-22-16-29-25-10-6-5-9-23(22)25/h2-14,16,18,24,26,29,34H,15,17H2,1H3,(H,30,31)(H,32,33)/t18-,24+,26-/m0/s1
InChIKeyCKIOTOMZKGPZHH-FODJJAHYSA-N
XLogP5.30
TPSA82.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.30
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-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid (CID 24776328) is (2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid is C[C@@H](c1ccc(-c2ccccc2)cc1)[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-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The InChIKey is CKIOTOMZKGPZHH-FODJJAHYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-18(19-11-13-21(14-12-19)20-7-3-2-4-8-20)24(17-34)27(31)30-26(28(32)33)15-22-16-29-25-10-6-5-9-23(22)25/h2-14,16,18,24,26,29,34H,15,17H2,1H3,(H,30,31)(H,32,33)/t18-,24+,26-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid has a molecular weight of 472.61 g/mol, XLogP of 5.30, 9 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-[[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 24776328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).