(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid

C25H46N4O7S — CID 101408971

About (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 101408971) has the molecular formula C25H46N4O7S and a molecular weight of 546.73 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 101408971
• Molecular Formula: C25H46N4O7S
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.31
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCCCS)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H46N4O7S/c1-3-17(2)22(25(35)36)29-24(34)19(28-23(33)18(26)13-14-21(31)32)11-8-9-15-27-20(30)12-7-5-4-6-10-16-37/h17-19,22,37H,3-16,26H2,1-2H3,(H,27,30)(H,28,33)(H,29,34)(H,31,32)(H,35,36)/t17-,18-,19-,22-/m0/s1
• InChIKey: XQFPEJNXVCPJGI-OZIGNCPNSA-N
• XLogP: 1.84
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid (CID 101408971) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCCCS)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid?

The InChIKey is XQFPEJNXVCPJGI-OZIGNCPNSA-N. The full InChI is InChI=1S/C25H46N4O7S/c1-3-17(2)22(25(35)36)29-24(34)19(28-23(33)18(26)13-14-21(31)32)11-8-9-15-27-20(30)12-7-5-4-6-10-16-37/h17-19,22,37H,3-16,26H2,1-2H3,(H,27,30)(H,28,33)(H,29,34)(H,31,32)(H,35,36)/t17-,18-,19-,22-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 546.73 g/mol, XLogP of 1.84, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 101408971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).