(2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid

C18H24N4O4S — CID 175713689

About (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid

(2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid (PubChem CID 175713689) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 175713689
• Molecular Formula: C18H24N4O4S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.15
• IUPAC Name: (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid
• SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)N[C@H](CS)C(=O)O
• InChI: InChI=1S/C18H24N4O4S/c19-13(8-11-9-21-14-5-2-1-4-12(11)14)17(24)20-7-3-6-16(23)22-15(10-27)18(25)26/h1-2,4-5,9,13,15,21,27H,3,6-8,10,19H2,(H,20,24)(H,22,23)(H,25,26)/t13-,15+/m0/s1
• InChIKey: UDXLXHHOGHYJDA-DZGCQCFKSA-N
• XLogP: 0.43
• TPSA: 137.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid (CID 175713689) is (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)N[C@H](CS)C(=O)O.

What is the InChIKey of (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid?

The InChIKey is UDXLXHHOGHYJDA-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H24N4O4S/c19-13(8-11-9-21-14-5-2-1-4-12(11)14)17(24)20-7-3-6-16(23)22-15(10-27)18(25)26/h1-2,4-5,9,13,15,21,27H,3,6-8,10,19H2,(H,20,24)(H,22,23)(H,25,26)/t13-,15+/m0/s1.

What are the key properties of (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid?

(2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 392.48 g/mol, XLogP of 0.43, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175713689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).