[1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate

C19H30N2O6 — CID 146488963

IUPAC[1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate
SMILESCCN(CC(O)c1cccc(O)c1)C(=O)OC(OC(=O)C(C)CN)C(C)C
InChIInChI=1S/C19H30N2O6/c1-5-21(11-16(23)14-7-6-8-15(22)9-14)19(25)27-18(12(2)3)26-17(24)13(4)10-20/h6-9,12-13,16,18,22-23H,5,10-11,20H2,1-4H3
InChIKeyMSQIZDYTVCWQDX-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.00
Rot. Bonds9

About [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate

[1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate (PubChem CID 146488963) has the molecular formula C19H30N2O6 and a molecular weight of 382.46 g/mol. Its IUPAC name is [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate.

Molecular Properties

Compound Name[1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate
PubChem CID146488963
Molecular FormulaC19H30N2O6
Molecular Weight382.46 g/mol
Exact Mass382.21
IUPAC Name[1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate
SMILESCCN(CC(O)c1cccc(O)c1)C(=O)OC(OC(=O)C(C)CN)C(C)C
InChIInChI=1S/C19H30N2O6/c1-5-21(11-16(23)14-7-6-8-15(22)9-14)19(25)27-18(12(2)3)26-17(24)13(4)10-20/h6-9,12-13,16,18,22-23H,5,10-11,20H2,1-4H3
InChIKeyMSQIZDYTVCWQDX-UHFFFAOYSA-N
XLogP2.00
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate 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

1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(1-propan-2-ylcyclopropyl)methyl]urea
CID 125448091
N,2-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 77088649
1-(3-hydroxyphenyl)-1-methoxybutan-2-one
CID 83226773
1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea
CID 126427016
N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 166386141
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylcarbamic acid
CID 67420413
2-(dimethylamino)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
CID 72839360
1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 126443994
3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 74241711
N-ethyl-5-(3-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 97132375
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 126439923
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 126449441

Frequently Asked Questions

What is the IUPAC name of [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate?
The IUPAC name of [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate (CID 146488963) is [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate.
What is the SMILES notation for [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate?
The canonical SMILES for [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate is CCN(CC(O)c1cccc(O)c1)C(=O)OC(OC(=O)C(C)CN)C(C)C.
What is the InChIKey of [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate?
The InChIKey is MSQIZDYTVCWQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O6/c1-5-21(11-16(23)14-7-6-8-15(22)9-14)19(25)27-18(12(2)3)26-17(24)13(4)10-20/h6-9,12-13,16,18,22-23H,5,10-11,20H2,1-4H3.
What are the key properties of [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate?
[1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate has a molecular weight of 382.46 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate is sourced from PubChem (CID 146488963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).