(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C14H22N6O5S — CID 71406004

About (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 71406004) has the molecular formula C14H22N6O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 71406004
• Molecular Formula: C14H22N6O5S
• Molecular Weight: 386.43 g/mol
• Exact Mass: 386.14
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C14H22N6O5S/c1-7(19-13(23)9(15)5-26)12(22)17-4-11(21)20-10(14(24)25)2-8-3-16-6-18-8/h3,6-7,9-10,26H,2,4-5,15H2,1H3,(H,16,18)(H,17,22)(H,19,23)(H,20,21)(H,24,25)/t7-,9-,10-/m0/s1
• InChIKey: CXELUEQVMUUTGB-HGNGGELXSA-N
• XLogP: -2.60
• TPSA: 179.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.43
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	7
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-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 71406004) is (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is C[C@H](NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is CXELUEQVMUUTGB-HGNGGELXSA-N. The full InChI is InChI=1S/C14H22N6O5S/c1-7(19-13(23)9(15)5-26)12(22)17-4-11(21)20-10(14(24)25)2-8-3-16-6-18-8/h3,6-7,9-10,26H,2,4-5,15H2,1H3,(H,16,18)(H,17,22)(H,19,23)(H,20,21)(H,24,25)/t7-,9-,10-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 386.43 g/mol, XLogP of -2.60, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 71406004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).