(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

C14H28N4O4S2 — CID 145456898

About (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 145456898) has the molecular formula C14H28N4O4S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 145456898
• Molecular Formula: C14H28N4O4S2
• Molecular Weight: 380.54 g/mol
• Exact Mass: 380.16
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C14H28N4O4S2/c1-24-7-5-9(16)12(19)18-11(8-23)13(20)17-10(14(21)22)4-2-3-6-15/h9-11,23H,2-8,15-16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1
• InChIKey: IZLCDZDNZFEDHB-DCAQKATOSA-N
• XLogP: -0.82
• TPSA: 147.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.54
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 145456898) is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The InChIKey is IZLCDZDNZFEDHB-DCAQKATOSA-N. The full InChI is InChI=1S/C14H28N4O4S2/c1-24-7-5-9(16)12(19)18-11(8-23)13(20)17-10(14(21)22)4-2-3-6-15/h9-11,23H,2-8,15-16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 380.54 g/mol, XLogP of -0.82, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 145456898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).