3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C21H27N5O7S2 — CID 18256027

About 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18256027) has the molecular formula C21H27N5O7S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18256027
• Molecular Formula: C21H27N5O7S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.14
• IUPAC Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H27N5O7S2/c22-12(8-34)18(29)24-15(6-17(27)28)20(31)25-14(19(30)26-16(9-35)21(32)33)5-10-7-23-13-4-2-1-3-11(10)13/h1-4,7,12,14-16,23,34-35H,5-6,8-9,22H2,(H,24,29)(H,25,31)(H,26,30)(H,27,28)(H,32,33)
• InChIKey: MYMFTPVSASCBLH-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 203.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18256027) is 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MYMFTPVSASCBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7S2/c22-12(8-34)18(29)24-15(6-17(27)28)20(31)25-14(19(30)26-16(9-35)21(32)33)5-10-7-23-13-4-2-1-3-11(10)13/h1-4,7,12,14-16,23,34-35H,5-6,8-9,22H2,(H,24,29)(H,25,31)(H,26,30)(H,27,28)(H,32,33).

What are the key properties of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 525.61 g/mol, XLogP of -1.09, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18256027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).