tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate

C23H36N2O7 — CID 20676599

IUPACtert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate
SMILESCCOCCNC(=O)c1cc(COC(=O)NC(CC(C)C)C(=O)OC(C)(C)C)ccc1O
InChIInChI=1S/C23H36N2O7/c1-7-30-11-10-24-20(27)17-13-16(8-9-19(17)26)14-31-22(29)25-18(12-15(2)3)21(28)32-23(4,5)6/h8-9,13,15,18,26H,7,10-12,14H2,1-6H3,(H,24,27)(H,25,29)
InChIKeyLVXBNOFKVKIFCA-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.14
Rot. Bonds11

About tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate

tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate (PubChem CID 20676599) has the molecular formula C23H36N2O7 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate
PubChem CID20676599
Molecular FormulaC23H36N2O7
Molecular Weight452.55 g/mol
Exact Mass452.25
IUPAC Nametert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate
SMILESCCOCCNC(=O)c1cc(COC(=O)NC(CC(C)C)C(=O)OC(C)(C)C)ccc1O
InChIInChI=1S/C23H36N2O7/c1-7-30-11-10-24-20(27)17-13-16(8-9-19(17)26)14-31-22(29)25-18(12-15(2)3)21(28)32-23(4,5)6/h8-9,13,15,18,26H,7,10-12,14H2,1-6H3,(H,24,27)(H,25,29)
InChIKeyLVXBNOFKVKIFCA-UHFFFAOYSA-N
XLogP3.14
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate 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

benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
tert-butyl (2S)-2-[(2,5-dihydroxybenzoyl)amino]propanoate
CID 107725397
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
2-[4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 3376973
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 150014551
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate (CID 20676599) is tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate is CCOCCNC(=O)c1cc(COC(=O)NC(CC(C)C)C(=O)OC(C)(C)C)ccc1O.
What is the InChIKey of tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate?
The InChIKey is LVXBNOFKVKIFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O7/c1-7-30-11-10-24-20(27)17-13-16(8-9-19(17)26)14-31-22(29)25-18(12-15(2)3)21(28)32-23(4,5)6/h8-9,13,15,18,26H,7,10-12,14H2,1-6H3,(H,24,27)(H,25,29).
What are the key properties of tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate?
tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate has a molecular weight of 452.55 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(2-ethoxyethylcarbamoyl)-4-hydroxyphenyl]methoxycarbonylamino]-4-methylpentanoate is sourced from PubChem (CID 20676599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).