2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid

C25H27NO4 — CID 86280418

IUPAC2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
SMILESC=CCCC(CCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H27NO4/c1-3-5-15-25(23(27)28,16-6-4-2)26-24(29)30-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h3-4,7-14,22H,1-2,5-6,15-17H2,(H,26,29)(H,27,28)
InChIKeyXRCPVOHYIPMKFI-UHFFFAOYSA-N
MW405.49 g/mol
LogP5.28
Rot. Bonds10

About 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid

2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid (PubChem CID 86280418) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid.

Molecular Properties

Compound Name2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
PubChem CID86280418
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
SMILESC=CCCC(CCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H27NO4/c1-3-5-15-25(23(27)28,16-6-4-2)26-24(29)30-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h3-4,7-14,22H,1-2,5-6,15-17H2,(H,26,29)(H,27,28)
InChIKeyXRCPVOHYIPMKFI-UHFFFAOYSA-N
XLogP5.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-prop-2-enylpentanedioic acid
CID 139986097
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-pent-4-enylhept-6-enoate
CID 68667175
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
2-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 103663910
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]hex-5-enoic acid
CID 178201093
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(methylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
CID 158402535

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid?
The IUPAC name of 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid (CID 86280418) is 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid.
What is the SMILES notation for 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid?
The canonical SMILES for 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid is C=CCCC(CCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid?
The InChIKey is XRCPVOHYIPMKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-3-5-15-25(23(27)28,16-6-4-2)26-24(29)30-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h3-4,7-14,22H,1-2,5-6,15-17H2,(H,26,29)(H,27,28).
What are the key properties of 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid?
2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid has a molecular weight of 405.49 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid is sourced from PubChem (CID 86280418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).