(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid

C19H40N4O4S — CID 54041632

About (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid (PubChem CID 54041632) has the molecular formula C19H40N4O4S and a molecular weight of 420.62 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
• PubChem CID: 54041632
• Molecular Formula: C19H40N4O4S
• Molecular Weight: 420.62 g/mol
• Exact Mass: 420.28
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
• SMILES: CC[C@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
• InChI: InChI=1S/C19H40N4O4S/c1-5-12(3)16(21-9-14(20)11-28)10-22-17(13(4)6-2)18(25)23-15(7-8-24)19(26)27/h12-17,21-22,24,28H,5-11,20H2,1-4H3,(H,23,25)(H,26,27)/t12-,13-,14+,15-,16+,17-/m0/s1
• InChIKey: LMTIEVNRUFAFPM-NYXISSTPSA-N
• XLogP: 0.20
• TPSA: 136.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.62
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	7
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-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid (CID 54041632) is (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid is CC[C@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O.

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

The InChIKey is LMTIEVNRUFAFPM-NYXISSTPSA-N. The full InChI is InChI=1S/C19H40N4O4S/c1-5-12(3)16(21-9-14(20)11-28)10-22-17(13(4)6-2)18(25)23-15(7-8-24)19(26)27/h12-17,21-22,24,28H,5-11,20H2,1-4H3,(H,23,25)(H,26,27)/t12-,13-,14+,15-,16+,17-/m0/s1.

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

(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 420.62 g/mol, XLogP of 0.20, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 54041632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).