(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

C19H38N4O4S2 — CID 22846541

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

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22846541) has the molecular formula C19H38N4O4S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 22846541
• Molecular Formula: C19H38N4O4S2
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.23
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
• InChI: InChI=1S/C19H38N4O4S2/c1-6-12(4)16(18(25)22-14(19(26)27)7-8-29-5)23-17(24)15(11(2)3)21-9-13(20)10-28/h11-16,21,28H,6-10,20H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13+,14-,15-,16-/m0/s1
• InChIKey: VPRPSBDREGJEGM-QRJUGERDSA-N
• XLogP: 0.71
• TPSA: 133.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	0.71
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-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22846541) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is VPRPSBDREGJEGM-QRJUGERDSA-N. The full InChI is InChI=1S/C19H38N4O4S2/c1-6-12(4)16(18(25)22-14(19(26)27)7-8-29-5)23-17(24)15(11(2)3)21-9-13(20)10-28/h11-16,21,28H,6-10,20H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13+,14-,15-,16-/m0/s1.

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

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 450.67 g/mol, XLogP of 0.71, 15 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-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22846541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).