2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid

C26H23FN2O4 — CID 170492890

IUPAC2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
SMILESNc1cc(F)c(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O
InChIInChI=1S/C26H23FN2O4/c27-23-14-24(28)21(25(30)31)13-16(23)7-5-6-12-29-26(32)33-15-22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22/h1-5,7-11,13-14,22H,6,12,15,28H2,(H,29,32)(H,30,31)
InChIKeyDDIHRYFBGMTSLB-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.05
Rot. Bonds7

About 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid

2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid (PubChem CID 170492890) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
PubChem CID170492890
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
SMILESNc1cc(F)c(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O
InChIInChI=1S/C26H23FN2O4/c27-23-14-24(28)21(25(30)31)13-16(23)7-5-6-12-29-26(32)33-15-22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22/h1-5,7-11,13-14,22H,6,12,15,28H2,(H,29,32)(H,30,31)
InChIKeyDDIHRYFBGMTSLB-UHFFFAOYSA-N
XLogP5.05
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
CID 170492507
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate
CID 170492072
9H-fluoren-9-ylmethyl N-[3-(4-amino-2,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469609
9H-fluoren-9-ylmethyl N-[4-(2-carbamoyl-5-fluorophenyl)but-3-enyl]carbamate
CID 170492707
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170492640

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid (CID 170492890) is 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid is Nc1cc(F)c(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid?
The InChIKey is DDIHRYFBGMTSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c27-23-14-24(28)21(25(30)31)13-16(23)7-5-6-12-29-26(32)33-15-22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22/h1-5,7-11,13-14,22H,6,12,15,28H2,(H,29,32)(H,30,31).
What are the key properties of 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid?
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid has a molecular weight of 446.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid is sourced from PubChem (CID 170492890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).