2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid

C30H33NO5 — CID 113235846

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(C)(C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1
InChIInChI=1S/C30H33NO5/c1-5-18-35-22-16-14-21(15-17-22)30(4,28(32)33)31(20(2)3)29(34)36-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,33)
InChIKeyCBXSCQTWPCHWND-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.43
Rot. Bonds9

About 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid (PubChem CID 113235846) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid
PubChem CID113235846
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(C)(C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1
InChIInChI=1S/C30H33NO5/c1-5-18-35-22-16-14-21(15-17-22)30(4,28(32)33)31(20(2)3)29(34)36-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,33)
InChIKeyCBXSCQTWPCHWND-UHFFFAOYSA-N
XLogP6.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic 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-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]-2-phenylpropanoic acid
CID 67594296
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
2-(3,5-difluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 103747572
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 103664327
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 104980247
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid
CID 57363323
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
9H-fluoren-9-ylmethyl N-hydroxy-N-propylcarbamate
CID 86810454
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739
2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid
CID 57110018
(2S)-2-[1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-2,2,2-trifluoroethoxy]propanoic acid
CID 174232309
2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid
CID 57206334

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid (CID 113235846) is 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(C)(C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid?
The InChIKey is CBXSCQTWPCHWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5/c1-5-18-35-22-16-14-21(15-17-22)30(4,28(32)33)31(20(2)3)29(34)36-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,20,27H,5,18-19H2,1-4H3,(H,32,33).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid has a molecular weight of 487.60 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 113235846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).