(2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

C14H28N4O4S — CID 71471771

About (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 71471771) has the molecular formula C14H28N4O4S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 71471771
• Molecular Formula: C14H28N4O4S
• Molecular Weight: 348.47 g/mol
• Exact Mass: 348.18
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(=O)O
• InChI: InChI=1S/C14H28N4O4S/c1-8(2)11(14(21)22)18-13(20)10(7-23)17-12(19)9(16)5-3-4-6-15/h8-11,23H,3-7,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,11-/m0/s1
• InChIKey: OPTCSTACHGNULU-DCAQKATOSA-N
• XLogP: -0.92
• TPSA: 147.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.47
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 71471771) is (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is OPTCSTACHGNULU-DCAQKATOSA-N. The full InChI is InChI=1S/C14H28N4O4S/c1-8(2)11(14(21)22)18-13(20)10(7-23)17-12(19)9(16)5-3-4-6-15/h8-11,23H,3-7,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,11-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 348.47 g/mol, XLogP of -0.92, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 71471771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).