(2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid

C33H40N4O4 — CID 56683921

IUPAC(2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(C[C@H](NC(=O)c2ccccc2Oc2ccccc2)C(=O)O)nn1
InChIInChI=1S/C33H40N4O4/c1-24(2)12-10-13-25(3)14-11-15-26(4)20-21-27-22-37(36-35-27)23-30(33(39)40)34-32(38)29-18-8-9-19-31(29)41-28-16-6-5-7-17-28/h5-9,12,14,16-20,22,30H,10-11,13,15,21,23H2,1-4H3,(H,34,38)(H,39,40)/b25-14+,26-20+/t30-/m0/s1
InChIKeyPFFJPRTXSCCLIU-DBZIORCRSA-N
MW556.71 g/mol
LogP6.92
Rot. Bonds15

About (2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid

(2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid (PubChem CID 56683921) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is (2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
PubChem CID56683921
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Name(2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(C[C@H](NC(=O)c2ccccc2Oc2ccccc2)C(=O)O)nn1
InChIInChI=1S/C33H40N4O4/c1-24(2)12-10-13-25(3)14-11-15-26(4)20-21-27-22-37(36-35-27)23-30(33(39)40)34-32(38)29-18-8-9-19-31(29)41-28-16-6-5-7-17-28/h5-9,12,14,16-20,22,30H,10-11,13,15,21,23H2,1-4H3,(H,34,38)(H,39,40)/b25-14+,26-20+/t30-/m0/s1
InChIKeyPFFJPRTXSCCLIU-DBZIORCRSA-N
XLogP6.92
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid (CID 56683921) is (2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(C[C@H](NC(=O)c2ccccc2Oc2ccccc2)C(=O)O)nn1.
What is the InChIKey of (2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid?
The InChIKey is PFFJPRTXSCCLIU-DBZIORCRSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-24(2)12-10-13-25(3)14-11-15-26(4)20-21-27-22-37(36-35-27)23-30(33(39)40)34-32(38)29-18-8-9-19-31(29)41-28-16-6-5-7-17-28/h5-9,12,14,16-20,22,30H,10-11,13,15,21,23H2,1-4H3,(H,34,38)(H,39,40)/b25-14+,26-20+/t30-/m0/s1.
What are the key properties of (2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid?
(2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid has a molecular weight of 556.71 g/mol, XLogP of 6.92, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-phenoxybenzoyl)amino]-3-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 56683921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).