4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid

C26H26N2O5 — CID 165447161

IUPAC4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid
SMILESO=C(O)C#CCNC(=O)CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C26H26N2O5/c29-24(27-13-5-10-25(30)31)14-18(17-11-12-17)15-28-26(32)33-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-9,17-18,23H,11-16H2,(H,27,29)(H,28,32)(H,30,31)
InChIKeyKTPODVSPWBCLMI-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.15
Rot. Bonds8

About 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid

4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid (PubChem CID 165447161) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid.

Molecular Properties

Compound Name4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid
PubChem CID165447161
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid
SMILESO=C(O)C#CCNC(=O)CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C26H26N2O5/c29-24(27-13-5-10-25(30)31)14-18(17-11-12-17)15-28-26(32)33-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-9,17-18,23H,11-16H2,(H,27,29)(H,28,32)(H,30,31)
InChIKeyKTPODVSPWBCLMI-UHFFFAOYSA-N
XLogP3.15
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic 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-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 7146280
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
(2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid
CID 178191794
trans-(1R,2S)-2-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178192151
trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193503
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763
trans-(1R,2S)-2-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178196251
(3S)-3-cyclohexyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7015473
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
(E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid
CID 178193261
methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 11784622

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid?
The IUPAC name of 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid (CID 165447161) is 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid.
What is the SMILES notation for 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid?
The canonical SMILES for 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid is O=C(O)C#CCNC(=O)CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1.
What is the InChIKey of 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid?
The InChIKey is KTPODVSPWBCLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c29-24(27-13-5-10-25(30)31)14-18(17-11-12-17)15-28-26(32)33-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-4,6-9,17-18,23H,11-16H2,(H,27,29)(H,28,32)(H,30,31).
What are the key properties of 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid?
4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid has a molecular weight of 446.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid is sourced from PubChem (CID 165447161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).