2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid

C28H28N2O5 — CID 158424039

IUPAC2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid
SMILESCCc1cc(C(=O)NCCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)O
InChIInChI=1S/C28H28N2O5/c1-2-18-16-19(12-13-20(18)27(32)33)26(31)29-14-7-15-30-28(34)35-17-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-6,8-13,16,25H,2,7,14-15,17H2,1H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyMHANFWOINZQYFA-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.61
Rot. Bonds9

About 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid

2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid (PubChem CID 158424039) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid
PubChem CID158424039
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid
SMILESCCc1cc(C(=O)NCCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)O
InChIInChI=1S/C28H28N2O5/c1-2-18-16-19(12-13-20(18)27(32)33)26(31)29-14-7-15-30-28(34)35-17-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-6,8-13,16,25H,2,7,14-15,17H2,1H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyMHANFWOINZQYFA-UHFFFAOYSA-N
XLogP4.61
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic 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

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
CID 171887483
3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7005107
9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
9H-fluoren-9-ylmethyl N-[5-(4-acetylphenoxy)pentyl]carbamate
CID 90136782
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
5-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]amino]pentanoic acid
CID 165343448
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid?
The IUPAC name of 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid (CID 158424039) is 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid?
The canonical SMILES for 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid is CCc1cc(C(=O)NCCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid?
The InChIKey is MHANFWOINZQYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-2-18-16-19(12-13-20(18)27(32)33)26(31)29-14-7-15-30-28(34)35-17-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-6,8-13,16,25H,2,7,14-15,17H2,1H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid?
2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid has a molecular weight of 472.54 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]benzoic acid is sourced from PubChem (CID 158424039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).