2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C24H35N5O6S — CID 18258811

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18258811) has the molecular formula C24H35N5O6S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18258811
• Molecular Formula: C24H35N5O6S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CS)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O
• InChI: InChI=1S/C24H35N5O6S/c1-12(2)8-18(27-21(31)16(25)11-36)22(32)29-20(13(3)30)23(33)28-19(24(34)35)9-14-10-26-17-7-5-4-6-15(14)17/h4-7,10,12-13,16,18-20,26,30,36H,8-9,11,25H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)(H,34,35)
• InChIKey: KBGMEULZIMKFHI-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 186.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18258811) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)CC(NC(=O)C(N)CS)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is KBGMEULZIMKFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O6S/c1-12(2)8-18(27-21(31)16(25)11-36)22(32)29-20(13(3)30)23(33)28-19(24(34)35)9-14-10-26-17-7-5-4-6-15(14)17/h4-7,10,12-13,16,18-20,26,30,36H,8-9,11,25H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)(H,34,35).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 521.64 g/mol, XLogP of -0.07, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18258811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).