(4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid

C16H28N4O7S3 — CID 10116942

About (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid (PubChem CID 10116942) has the molecular formula C16H28N4O7S3 and a molecular weight of 484.62 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
• PubChem CID: 10116942
• Molecular Formula: C16H28N4O7S3
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.11
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C16H28N4O7S3/c1-30-5-4-10(18-13(23)8(17)6-28)15(25)19-9(2-3-12(21)22)14(24)20-11(7-29)16(26)27/h8-11,28-29H,2-7,17H2,1H3,(H,18,23)(H,19,25)(H,20,24)(H,21,22)(H,26,27)/t8-,9-,10-,11-/m0/s1
• InChIKey: HHMNUMRQKLCAFV-NAKRPEOUSA-N
• XLogP: -1.67
• TPSA: 187.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid (CID 10116942) is (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid?

The InChIKey is HHMNUMRQKLCAFV-NAKRPEOUSA-N. The full InChI is InChI=1S/C16H28N4O7S3/c1-30-5-4-10(18-13(23)8(17)6-28)15(25)19-9(2-3-12(21)22)14(24)20-11(7-29)16(26)27/h8-11,28-29H,2-7,17H2,1H3,(H,18,23)(H,19,25)(H,20,24)(H,21,22)(H,26,27)/t8-,9-,10-,11-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid has a molecular weight of 484.62 g/mol, XLogP of -1.67, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10116942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).