4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H31N5O8S — CID 18256837

About 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18256837) has the molecular formula C23H31N5O8S and a molecular weight of 537.60 g/mol. Its IUPAC name is 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18256837
• Molecular Formula: C23H31N5O8S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.19
• IUPAC Name: 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C23H31N5O8S/c1-11(29)19(23(35)36)28-22(34)17(8-12-9-25-15-5-3-2-4-13(12)15)27-21(33)16(6-7-18(30)31)26-20(32)14(24)10-37/h2-5,9,11,14,16-17,19,25,29,37H,6-8,10,24H2,1H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)
• InChIKey: PPHCULXZRBNILU-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 223.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	-1.25
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 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18256837) is 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PPHCULXZRBNILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O8S/c1-11(29)19(23(35)36)28-22(34)17(8-12-9-25-15-5-3-2-4-13(12)15)27-21(33)16(6-7-18(30)31)26-20(32)14(24)10-37/h2-5,9,11,14,16-17,19,25,29,37H,6-8,10,24H2,1H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36).

What are the key properties of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 537.60 g/mol, XLogP of -1.25, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18256837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).