3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid

C21H33N5O5S — CID 129195686

About 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid

3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 129195686) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 129195686
• Molecular Formula: C21H33N5O5S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.22
• IUPAC Name: 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid
• SMILES: CC(C)[C@H](N)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CSCCC(=O)O)cc1
• InChI: InChI=1S/C21H33N5O5S/c1-13(2)18(22)20(30)26-16(4-3-10-24-21(23)31)19(29)25-15-7-5-14(6-8-15)12-32-11-9-17(27)28/h5-8,13,16,18H,3-4,9-12,22H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)(H3,23,24,31)/t16?,18-/m0/s1
• InChIKey: FHFILAOSVQCIDE-DAFXYXGESA-N
• XLogP: 1.25
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid (CID 129195686) is 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid is CC(C)[C@H](N)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CSCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is FHFILAOSVQCIDE-DAFXYXGESA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-13(2)18(22)20(30)26-16(4-3-10-24-21(23)31)19(29)25-15-7-5-14(6-8-15)12-32-11-9-17(27)28/h5-8,13,16,18H,3-4,9-12,22H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)(H3,23,24,31)/t16?,18-/m0/s1.

What are the key properties of 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid?

3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 467.59 g/mol, XLogP of 1.25, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 129195686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).