2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid

C27H27NO5 — CID 91513541

IUPAC2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid
SMILESCCOC(=O)C(CCN(C=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C27H27NO5/c1-2-33-26(32)24(25(30)31)18-19-28(20-29)27(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24H,2,18-19H2,1H3,(H,30,31)
InChIKeyQYUZXSSRXRNUOA-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.09
Rot. Bonds11

About 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid

2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid (PubChem CID 91513541) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid
PubChem CID91513541
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid
SMILESCCOC(=O)C(CCN(C=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C27H27NO5/c1-2-33-26(32)24(25(30)31)18-19-28(20-29)27(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24H,2,18-19H2,1H3,(H,30,31)
InChIKeyQYUZXSSRXRNUOA-UHFFFAOYSA-N
XLogP4.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic 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-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
CID 55179596
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-ethoxycarbonyl-7-phenyloctanoic acid
CID 54027048
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
2-phenoxycarbonylpentanoic acid
CID 54073131
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid (CID 91513541) is 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid is CCOC(=O)C(CCN(C=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid?
The InChIKey is QYUZXSSRXRNUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-2-33-26(32)24(25(30)31)18-19-28(20-29)27(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24H,2,18-19H2,1H3,(H,30,31).
What are the key properties of 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid?
2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-[formyl(trityl)amino]butanoic acid is sourced from PubChem (CID 91513541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).