2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid

C16H22N2O6 — CID 69143471

IUPAC2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid
SMILESCCCCOC(=O)NC(C(=O)O)c1ccc(NC(=O)COC)cc1
InChIInChI=1S/C16H22N2O6/c1-3-4-9-24-16(22)18-14(15(20)21)11-5-7-12(8-6-11)17-13(19)10-23-2/h5-8,14H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)
InChIKeyZXJBHLBUNWUXPP-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.92
Rot. Bonds9

About 2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid

2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid (PubChem CID 69143471) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid
PubChem CID69143471
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid
SMILESCCCCOC(=O)NC(C(=O)O)c1ccc(NC(=O)COC)cc1
InChIInChI=1S/C16H22N2O6/c1-3-4-9-24-16(22)18-14(15(20)21)11-5-7-12(8-6-11)17-13(19)10-23-2/h5-8,14H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)
InChIKeyZXJBHLBUNWUXPP-UHFFFAOYSA-N
XLogP1.92
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
2-[(2-methoxyacetyl)amino]-2-phenylacetic acid
CID 16776085
2-(2-butoxycarbonylhydrazinyl)-2-(4-methylperoxyphenyl)acetic acid
CID 151836177
2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
CID 119197860
butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate
CID 174741903
(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride
CID 121000168
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
2-amino-N-[4-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 43708154
N-(4-hydrazinylphenyl)-2-methoxyacetamide
CID 141361616
butyl N-(1-phenylethyl)carbamate
CID 571821
2-methoxy-N-[4-[1-(methylamino)ethyl]phenyl]acetamide
CID 61279184
(2S)-2-amino-N-[4-[(2-methoxyacetyl)amino]phenyl]pentanamide
CID 107568581

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid?
The IUPAC name of 2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid (CID 69143471) is 2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid is CCCCOC(=O)NC(C(=O)O)c1ccc(NC(=O)COC)cc1.
What is the InChIKey of 2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid?
The InChIKey is ZXJBHLBUNWUXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-3-4-9-24-16(22)18-14(15(20)21)11-5-7-12(8-6-11)17-13(19)10-23-2/h5-8,14H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,22)(H,20,21).
What are the key properties of 2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid?
2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid has a molecular weight of 338.36 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid is sourced from PubChem (CID 69143471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).