(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C19H34N4O4S2 — CID 10647059

About (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10647059) has the molecular formula C19H34N4O4S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 10647059
• Molecular Formula: C19H34N4O4S2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.20
• IUPAC Name: (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H]1CC=CCN1C(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O
• InChI: InChI=1S/C19H34N4O4S2/c1-12(2)16(21-10-13(20)11-28)18(25)23-8-5-4-6-15(23)17(24)22-14(19(26)27)7-9-29-3/h4-5,12-16,21,28H,6-11,20H2,1-3H3,(H,22,24)(H,26,27)/t13-,14+,15-,16+/m1/s1
• InChIKey: QMVHXIKYHRIFIU-QXSJWSMHSA-N
• XLogP: 0.34
• TPSA: 124.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 10647059) is (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H]1CC=CCN1C(=O)[C@@H](NC[C@@H](N)CS)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is QMVHXIKYHRIFIU-QXSJWSMHSA-N. The full InChI is InChI=1S/C19H34N4O4S2/c1-12(2)16(21-10-13(20)11-28)18(25)23-8-5-4-6-15(23)17(24)22-14(19(26)27)7-9-29-3/h4-5,12-16,21,28H,6-11,20H2,1-3H3,(H,22,24)(H,26,27)/t13-,14+,15-,16+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 446.64 g/mol, XLogP of 0.34, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutanoyl]-3,6-dihydro-2H-pyridine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10647059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).