2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid

C28H26N4O4 — CID 154824867

IUPAC2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid
SMILESCc1cccc(-n2c(C)nnc2[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O
InChIInChI=1S/C28H26N4O4/c1-16-9-8-14-24(25(16)27(33)34)32-18(3)30-31-26(32)17(2)29-28(35)36-15-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-14,17,23H,15H2,1-3H3,(H,29,35)(H,33,34)/t17-/m0/s1
InChIKeyXKRAQISVVGKIRF-KRWDZBQOSA-N
MW482.54 g/mol
LogP5.18
Rot. Bonds6

About 2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid

2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid (PubChem CID 154824867) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid
PubChem CID154824867
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid
SMILESCc1cccc(-n2c(C)nnc2[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O
InChIInChI=1S/C28H26N4O4/c1-16-9-8-14-24(25(16)27(33)34)32-18(3)30-31-26(32)17(2)29-28(35)36-15-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-14,17,23H,15H2,1-3H3,(H,29,35)(H,33,34)/t17-/m0/s1
InChIKeyXKRAQISVVGKIRF-KRWDZBQOSA-N
XLogP5.18
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid?
The IUPAC name of 2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid (CID 154824867) is 2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid?
The canonical SMILES for 2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid is Cc1cccc(-n2c(C)nnc2[C@H](C)NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O.
What is the InChIKey of 2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid?
The InChIKey is XKRAQISVVGKIRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-16-9-8-14-24(25(16)27(33)34)32-18(3)30-31-26(32)17(2)29-28(35)36-15-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-14,17,23H,15H2,1-3H3,(H,29,35)(H,33,34)/t17-/m0/s1.
What are the key properties of 2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid?
2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid has a molecular weight of 482.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methyl-1,2,4-triazol-4-yl]-6-methylbenzoic acid is sourced from PubChem (CID 154824867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).