(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid

C23H48N4O4S — CID 87933562

About (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid

(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid (PubChem CID 87933562) has the molecular formula C23H48N4O4S and a molecular weight of 476.73 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid
• PubChem CID: 87933562
• Molecular Formula: C23H48N4O4S
• Molecular Weight: 476.73 g/mol
• Exact Mass: 476.34
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid
• SMILES: CCC(C)C(CN(C)[C@H](C(=O)N[C@@H](CCC(C)(C)O)C(=O)O)[C@@H](C)CC)NC[C@@H](N)CS
• InChI: InChI=1S/C23H48N4O4S/c1-8-15(3)19(25-12-17(24)14-32)13-27(7)20(16(4)9-2)21(28)26-18(22(29)30)10-11-23(5,6)31/h15-20,25,31-32H,8-14,24H2,1-7H3,(H,26,28)(H,29,30)/t15?,16-,17+,18-,19?,20-/m0/s1
• InChIKey: QYEAZLKLCGGSQJ-INVYOJOUSA-N
• XLogP: 1.71
• TPSA: 127.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.73
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	6
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 (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid (CID 87933562) is (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid is CCC(C)C(CN(C)[C@H](C(=O)N[C@@H](CCC(C)(C)O)C(=O)O)[C@@H](C)CC)NC[C@@H](N)CS.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid?

The InChIKey is QYEAZLKLCGGSQJ-INVYOJOUSA-N. The full InChI is InChI=1S/C23H48N4O4S/c1-8-15(3)19(25-12-17(24)14-32)13-27(7)20(16(4)9-2)21(28)26-18(22(29)30)10-11-23(5,6)31/h15-20,25,31-32H,8-14,24H2,1-7H3,(H,26,28)(H,29,30)/t15?,16-,17+,18-,19?,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid?

(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid has a molecular weight of 476.73 g/mol, XLogP of 1.71, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-methylamino]-3-methylpentanoyl]amino]-5-hydroxy-5-methylhexanoic acid is sourced from PubChem (CID 87933562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).