tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid

C28H48N2O5 — CID 139983224

IUPACtert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)C(CO)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C28H48N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-35-24-19-17-23(18-20-24)29-26(32)25(22-31)30(27(33)34)28(2,3)4/h17-20,25,31H,5-16,21-22H2,1-4H3,(H,29,32)(H,33,34)
InChIKeyTYZZKBXLASCGCU-UHFFFAOYSA-N
MW492.70 g/mol
LogP6.84
Rot. Bonds18

About tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid

tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid (PubChem CID 139983224) has the molecular formula C28H48N2O5 and a molecular weight of 492.70 g/mol. Its IUPAC name is tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid
PubChem CID139983224
Molecular FormulaC28H48N2O5
Molecular Weight492.70 g/mol
Exact Mass492.36
IUPAC Nametert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)C(CO)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C28H48N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-35-24-19-17-23(18-20-24)29-26(32)25(22-31)30(27(33)34)28(2,3)4/h17-20,25,31H,5-16,21-22H2,1-4H3,(H,29,32)(H,33,34)
InChIKeyTYZZKBXLASCGCU-UHFFFAOYSA-N
XLogP6.84
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic 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

N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373
1-[amino(hydroxymethyl)-λ3-iodanyl]-N-(4-heptoxyphenyl)formamide
CID 143188264
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590
N-(4-decoxyphenyl)butanamide
CID 143303175
(2R)-N-(4-hexoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 8757311
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
(2S)-2-bromo-N-(4-butoxyphenyl)butanamide
CID 95970141
2-(4-ethylphenoxy)-N-(4-heptoxyphenyl)propanamide
CID 4953412
2-(4-heptoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 54821713
N-(4-heptoxyphenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 4953734
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid (CID 139983224) is tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid is CCCCCCCCCCCCCCOc1ccc(NC(=O)C(CO)N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid?
The InChIKey is TYZZKBXLASCGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-35-24-19-17-23(18-20-24)29-26(32)25(22-31)30(27(33)34)28(2,3)4/h17-20,25,31H,5-16,21-22H2,1-4H3,(H,29,32)(H,33,34).
What are the key properties of tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid?
tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid has a molecular weight of 492.70 g/mol, XLogP of 6.84, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-hydroxy-1-oxo-1-(4-tetradecoxyanilino)propan-2-yl]carbamic acid is sourced from PubChem (CID 139983224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).