(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide

C17H21N5O4S — CID 46882333

About (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide

(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide (PubChem CID 46882333) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide
• PubChem CID: 46882333
• Molecular Formula: C17H21N5O4S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.13
• IUPAC Name: (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide
• SMILES: NC(=O)C[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C17H21N5O4S/c18-14(23)6-13(21-15(24)8-27)17(26)22-12(16(19)25)5-9-7-20-11-4-2-1-3-10(9)11/h1-4,7,12-13,20,27H,5-6,8H2,(H2,18,23)(H2,19,25)(H,21,24)(H,22,26)/t12-,13-/m0/s1
• InChIKey: BQOOXGOWUUFKRN-STQMWFEESA-N
• XLogP: -1.03
• TPSA: 160.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide (CID 46882333) is (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide is NC(=O)C[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide?

The InChIKey is BQOOXGOWUUFKRN-STQMWFEESA-N. The full InChI is InChI=1S/C17H21N5O4S/c18-14(23)6-13(21-15(24)8-27)17(26)22-12(16(19)25)5-9-7-20-11-4-2-1-3-10(9)11/h1-4,7,12-13,20,27H,5-6,8H2,(H2,18,23)(H2,19,25)(H,21,24)(H,22,26)/t12-,13-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide?

(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide has a molecular weight of 391.45 g/mol, XLogP of -1.03, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide is sourced from PubChem (CID 46882333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).