(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid

C16H22N4O5S — CID 145454073

About (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 145454073) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 145454073
• Molecular Formula: C16H22N4O5S
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.13
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C16H22N4O5S/c17-10(7-13(18)21)14(22)20-12(8-26)15(23)19-11(16(24)25)6-9-4-2-1-3-5-9/h1-5,10-12,26H,6-8,17H2,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11-,12-/m0/s1
• InChIKey: FJIRXKVEDFLLOQ-SRVKXCTJSA-N
• XLogP: -1.58
• TPSA: 164.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (CID 145454073) is (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is NC(=O)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is FJIRXKVEDFLLOQ-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H22N4O5S/c17-10(7-13(18)21)14(22)20-12(8-26)15(23)19-11(16(24)25)6-9-4-2-1-3-5-9/h1-5,10-12,26H,6-8,17H2,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 382.44 g/mol, XLogP of -1.58, 10 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)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 145454073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).