2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

C21H44N4O3S2 — CID 87933552

About 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 87933552) has the molecular formula C21H44N4O3S2 and a molecular weight of 464.74 g/mol. Its IUPAC name is 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 87933552
• Molecular Formula: C21H44N4O3S2
• Molecular Weight: 464.74 g/mol
• Exact Mass: 464.29
• IUPAC Name: 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCC(C)C(CN(C)C(C(=O)NC(CCSC)C(=O)O)C(C)CC)NC[C@H](N)CS
• InChI: InChI=1S/C21H44N4O3S2/c1-7-14(3)18(23-11-16(22)13-29)12-25(5)19(15(4)8-2)20(26)24-17(21(27)28)9-10-30-6/h14-19,23,29H,7-13,22H2,1-6H3,(H,24,26)(H,27,28)/t14?,15?,16-,17?,18?,19?/m0/s1
• InChIKey: WOMLPRIYJFYGGD-ISTFRSDRSA-N
• XLogP: 1.92
• TPSA: 107.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.74
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	5
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-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 87933552) is 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(CN(C)C(C(=O)NC(CCSC)C(=O)O)C(C)CC)NC[C@H](N)CS.

What is the InChIKey of 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is WOMLPRIYJFYGGD-ISTFRSDRSA-N. The full InChI is InChI=1S/C21H44N4O3S2/c1-7-14(3)18(23-11-16(22)13-29)12-25(5)19(15(4)8-2)20(26)24-17(21(27)28)9-10-30-6/h14-19,23,29H,7-13,22H2,1-6H3,(H,24,26)(H,27,28)/t14?,15?,16-,17?,18?,19?/m0/s1.

What are the key properties of 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 464.74 g/mol, XLogP of 1.92, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[(2S)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87933552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).