(E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C28H26N2O5 — CID 69231916

IUPAC(E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C28H26N2O5/c1-28(2,26(33)29-19-14-11-18(12-15-19)13-16-25(31)32)30-27(34)35-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-16,24H,17H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/b16-13+
InChIKeyAAZUKFMRKVLUDA-DTQAZKPQSA-N
MW470.53 g/mol
LogP5.04
Rot. Bonds7

About (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 69231916) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID69231916
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C28H26N2O5/c1-28(2,26(33)29-19-14-11-18(12-15-19)13-16-25(31)32)30-27(34)35-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-16,24H,17H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/b16-13+
InChIKeyAAZUKFMRKVLUDA-DTQAZKPQSA-N
XLogP5.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[1-(4-bromo-3-methylanilino)-2-methyl-1-oxopropan-2-yl]carbamate
CID 66827490
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 6950285
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-2-methylpropanoate
CID 15384394
9H-fluoren-9-ylmethyl N-[4-[(E)-2-cyanoethenyl]phenyl]carbamate
CID 148733041
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]phenyl]-2-methylpropanoic acid
CID 169470392
9H-fluoren-9-ylmethyl N-[4-(tert-butylcarbamoyl)phenyl]carbamate
CID 90337303
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 101161019
9H-fluoren-9-ylmethyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]phenyl]carbamate
CID 141231011
9H-fluoren-9-ylmethyl 3-phenylprop-2-enoate
CID 91551203
9H-fluoren-9-ylmethyl N-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enyl]carbamate
CID 169470124
(E)-3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoic acid
CID 170811713

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 69231916) is (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AAZUKFMRKVLUDA-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-28(2,26(33)29-19-14-11-18(12-15-19)13-16-25(31)32)30-27(34)35-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-16,24H,17H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/b16-13+.
What are the key properties of (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 470.53 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69231916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).