2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid

C22H31N5O5S — CID 18258421

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (PubChem CID 18258421) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• PubChem CID: 18258421
• Molecular Formula: C22H31N5O5S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.20
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
• SMILES: CCC(C)C(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C22H31N5O5S/c1-3-12(2)19(27-20(30)15(23)11-33)22(32)26-17(21(31)25-10-18(28)29)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9,12,15,17,19,24,33H,3,8,10-11,23H2,1-2H3,(H,25,31)(H,26,32)(H,27,30)(H,28,29)
• InChIKey: NIFQERFVLGTQID-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 166.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid (CID 18258421) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

The InChIKey is NIFQERFVLGTQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-3-12(2)19(27-20(30)15(23)11-33)22(32)26-17(21(31)25-10-18(28)29)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9,12,15,17,19,24,33H,3,8,10-11,23H2,1-2H3,(H,25,31)(H,26,32)(H,27,30)(H,28,29).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 477.59 g/mol, XLogP of 0.18, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 18258421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).