(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid

C18H34N6O9S — CID 173093471

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid (PubChem CID 173093471) has the molecular formula C18H34N6O9S and a molecular weight of 510.57 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid
• PubChem CID: 173093471
• Molecular Formula: C18H34N6O9S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.21
• IUPAC Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC=O)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C6H9N3O2.C6H11NO3S.2C3H7NO2/c7-5(6(10)11)1-4-2-8-3-9-4;1-11-3-2-5(6(9)10)7-4-8;2*1-2(4)3(5)6/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4-5H,2-3H2,1H3,(H,7,8)(H,9,10);2*2H,4H2,1H3,(H,5,6)/t2*5-;2*2-/m0000/s1
• InChIKey: CYYCGVXYSOPZSP-CYPVLMBRSA-N
• XLogP: -1.86
• TPSA: 285.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid (CID 173093471) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid is CSCC[C@H](NC=O)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid?

The InChIKey is CYYCGVXYSOPZSP-CYPVLMBRSA-N. The full InChI is InChI=1S/C6H9N3O2.C6H11NO3S.2C3H7NO2/c7-5(6(10)11)1-4-2-8-3-9-4;1-11-3-2-5(6(9)10)7-4-8;2*1-2(4)3(5)6/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4-5H,2-3H2,1H3,(H,7,8)(H,9,10);2*2H,4H2,1H3,(H,5,6)/t2*5-;2*2-/m0000/s1.

What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid?

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid has a molecular weight of 510.57 g/mol, XLogP of -1.86, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 173093471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).