(2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane

C27H48N2O6S — CID 159151187

About (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane

(2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane (PubChem CID 159151187) has the molecular formula C27H48N2O6S and a molecular weight of 528.76 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane
• PubChem CID: 159151187
• Molecular Formula: C27H48N2O6S
• Molecular Weight: 528.76 g/mol
• Exact Mass: 528.32
• IUPAC Name: (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane
• SMILES: C.CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H44N2O6S.CH4/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-35-17-22(24(31)32)27-23(30)21(16-29)28-25(33)34-26(5,6)7;/h10,12,14,21-22,29H,8-9,11,13,15-17H2,1-7H3,(H,27,30)(H,28,33)(H,31,32);1H4/b19-12+,20-14+;/t21-,22-;/m0./s1
• InChIKey: KJHSRKWQQDOFHN-URHCCNHZSA-N
• XLogP: 5.23
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane?

The IUPAC name of (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane (CID 159151187) is (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane.

What is the SMILES notation for (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane?

The canonical SMILES for (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane is C.CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane?

The InChIKey is KJHSRKWQQDOFHN-URHCCNHZSA-N. The full InChI is InChI=1S/C26H44N2O6S.CH4/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-35-17-22(24(31)32)27-23(30)21(16-29)28-25(33)34-26(5,6)7;/h10,12,14,21-22,29H,8-9,11,13,15-17H2,1-7H3,(H,27,30)(H,28,33)(H,31,32);1H4/b19-12+,20-14+;/t21-,22-;/m0./s1.

What are the key properties of (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane?

(2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane has a molecular weight of 528.76 g/mol, XLogP of 5.23, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane is sourced from PubChem (CID 159151187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).