(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid

C23H33NO3S — CID 15015799

About (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 15015799) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 15015799
• Molecular Formula: C23H33NO3S
• Molecular Weight: 403.59 g/mol
• Exact Mass: 403.22
• IUPAC Name: (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H](CS)C(=O)O)C(C)(C)CCC1
• InChI: InChI=1S/C23H33NO3S/c1-16(11-12-19-18(3)10-7-13-23(19,4)5)8-6-9-17(2)14-21(25)24-20(15-28)22(26)27/h6,8-9,11-12,14,20,28H,7,10,13,15H2,1-5H3,(H,24,25)(H,26,27)/b9-6+,12-11+,16-8+,17-14+/t20-/m0/s1
• InChIKey: XSOISKTVRYCZJC-OFRYMSBASA-N
• XLogP: 5.02
• TPSA: 66.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid (CID 15015799) is (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H](CS)C(=O)O)C(C)(C)CCC1.

What is the InChIKey of (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is XSOISKTVRYCZJC-OFRYMSBASA-N. The full InChI is InChI=1S/C23H33NO3S/c1-16(11-12-19-18(3)10-7-13-23(19,4)5)8-6-9-17(2)14-21(25)24-20(15-28)22(26)27/h6,8-9,11-12,14,20,28H,7,10,13,15H2,1-5H3,(H,24,25)(H,26,27)/b9-6+,12-11+,16-8+,17-14+/t20-/m0/s1.

What are the key properties of (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 403.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 15015799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).