(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid

C15H30N4O4S — CID 52921588

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid (PubChem CID 52921588) has the molecular formula C15H30N4O4S and a molecular weight of 362.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid
• PubChem CID: 52921588
• Molecular Formula: C15H30N4O4S
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.20
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(=O)O
• InChI: InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1
• InChIKey: LJOBRMVNGZXURE-SRVKXCTJSA-N
• XLogP: -0.53
• TPSA: 147.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.50
LogP ≤ 5	-0.53
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-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid (CID 52921588) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid?

The InChIKey is LJOBRMVNGZXURE-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1.

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

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid has a molecular weight of 362.50 g/mol, XLogP of -0.53, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 52921588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).