(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid

C20H42AsN3O3S2 — CID 173321386

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 173321386) has the molecular formula C20H42AsN3O3S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 173321386
• Molecular Formula: C20H42AsN3O3S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.19
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N(C)C[C@@H](NC[C@@H]([AsH2])CS)[C@@H](C)CC
• InChI: InChI=1S/C20H42AsN3O3S2/c1-6-8-18(19(25)23-16(20(26)27)9-10-29-5)24(4)12-17(14(3)7-2)22-11-15(21)13-28/h14-18,22,28H,6-13,21H2,1-5H3,(H,23,25)(H,26,27)/t14-,15+,16-,17+,18-/m0/s1
• InChIKey: CUOPORFIKFZWAI-RZFLPCETSA-N
• XLogP: 1.77
• TPSA: 81.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 173321386) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid is CCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N(C)C[C@@H](NC[C@@H]([AsH2])CS)[C@@H](C)CC.

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

The InChIKey is CUOPORFIKFZWAI-RZFLPCETSA-N. The full InChI is InChI=1S/C20H42AsN3O3S2/c1-6-8-18(19(25)23-16(20(26)27)9-10-29-5)24(4)12-17(14(3)7-2)22-11-15(21)13-28/h14-18,22,28H,6-13,21H2,1-5H3,(H,23,25)(H,26,27)/t14-,15+,16-,17+,18-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 511.63 g/mol, XLogP of 1.77, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-arsanyl-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 173321386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).