2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid

C15H22N2O5 — CID 108877175

IUPAC2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCCOc1ccccc1OCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O5/c1-4-21-11-7-5-6-8-12(11)22-9-16-15(20)17-13(10(2)3)14(18)19/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyPDWBNXAWZNWMEJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.83
Rot. Bonds8

About 2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid

2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 108877175) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID108877175
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCCOc1ccccc1OCNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O5/c1-4-21-11-7-5-6-8-12(11)22-9-16-15(20)17-13(10(2)3)14(18)19/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyPDWBNXAWZNWMEJ-UHFFFAOYSA-N
XLogP1.83
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethoxyphenoxy)methylcarbamoylamino]propanoic acid
CID 108877173
(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid
CID 79009824
2-[(2-ethylphenoxy)methylcarbamoylamino]propanoic acid
CID 108893237
3-methyl-2-(2-phenylpropylcarbamoylamino)butanoic acid
CID 103994310
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877258
1-benzyl-3-[(2-ethoxyphenoxy)methyl]-1-methylurea
CID 108877231
1-[(2-ethoxyphenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108877424
1-[(2-ethoxyphenyl)methyl]-3-propan-2-ylurea
CID 47375969
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
(2R)-2-[3-(2-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 92923984
1-(4-tert-butylphenyl)-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877331

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid (CID 108877175) is 2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid is CCOc1ccccc1OCNC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is PDWBNXAWZNWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-4-21-11-7-5-6-8-12(11)22-9-16-15(20)17-13(10(2)3)14(18)19/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid?
2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 310.35 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenoxy)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 108877175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).