(2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C27H46N2O4S — CID 130368693

About (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 130368693) has the molecular formula C27H46N2O4S and a molecular weight of 494.74 g/mol. Its IUPAC name is (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 130368693
• Molecular Formula: C27H46N2O4S
• Molecular Weight: 494.74 g/mol
• Exact Mass: 494.32
• IUPAC Name: (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: CC[C@H](C)C(C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)N(C)C(C)=O
• InChI: InChI=1S/C27H46N2O4S/c1-9-22(6)25(29(8)23(7)30)26(31)28-24(27(32)33)18-34-17-16-21(5)15-11-14-20(4)13-10-12-19(2)3/h12,14,16,22,24-25H,9-11,13,15,17-18H2,1-8H3,(H,28,31)(H,32,33)/b20-14+,21-16+/t22-,24-,25?/m0/s1
• InChIKey: YJSCGUHFKMFSSE-UYLZHJRMSA-N
• XLogP: 5.60
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 130368693) is (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC[C@H](C)C(C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)N(C)C(C)=O.

What is the InChIKey of (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is YJSCGUHFKMFSSE-UYLZHJRMSA-N. The full InChI is InChI=1S/C27H46N2O4S/c1-9-22(6)25(29(8)23(7)30)26(31)28-24(27(32)33)18-34-17-16-21(5)15-11-14-20(4)13-10-12-19(2)3/h12,14,16,22,24-25H,9-11,13,15,17-18H2,1-8H3,(H,28,31)(H,32,33)/b20-14+,21-16+/t22-,24-,25?/m0/s1.

What are the key properties of (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

(2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 494.74 g/mol, XLogP of 5.60, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 130368693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).