4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid

C26H28N2O6 — CID 165459919

IUPAC4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid
SMILESCC#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C26H28N2O6/c1-3-4-13-23(25(31)27-15-17(33-2)14-24(29)30)28-26(32)34-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,17,22-23H,13-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyGYXJBRKXZNMHCP-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.91
Rot. Bonds10

About 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid

4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid (PubChem CID 165459919) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid
PubChem CID165459919
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid
SMILESCC#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(CC(=O)O)OC
InChIInChI=1S/C26H28N2O6/c1-3-4-13-23(25(31)27-15-17(33-2)14-24(29)30)28-26(32)34-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,17,22-23H,13-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyGYXJBRKXZNMHCP-UHFFFAOYSA-N
XLogP2.91
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic 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

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
CID 104807966
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylhept-5-ynoic acid
CID 168783157
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
CID 165485918
9H-fluoren-9-ylmethyl N-[3-hydroxy-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 70833051
4-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methoxybutanoic acid
CID 178193313
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid
CID 165487817
(2S)-3-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;O-methylhydroxylamine
CID 91412337
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178203050

Frequently Asked Questions

What is the IUPAC name of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid (CID 165459919) is 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid is CC#CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(CC(=O)O)OC.
What is the InChIKey of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid?
The InChIKey is GYXJBRKXZNMHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-3-4-13-23(25(31)27-15-17(33-2)14-24(29)30)28-26(32)34-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,17,22-23H,13-16H2,1-2H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid?
4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid has a molecular weight of 464.52 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 165459919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).