2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C13H17NO5 — CID 12508747

IUPAC2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1O
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-6-4-5-7-9(8)15/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)
InChIKeyCBJVTWUVPXQONY-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.04
Rot. Bonds3

About 2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 12508747) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID12508747
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1O
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-6-4-5-7-9(8)15/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)
InChIKeyCBJVTWUVPXQONY-UHFFFAOYSA-N
XLogP2.04
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 79973080
2-(ethoxycarbonylamino)-2-(2-hydroxyphenyl)acetic acid
CID 12508749
tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate
CID 84729025
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 146425299
3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167714337
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
2-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22753538
(2S)-2-(3-chloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 90178572

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 12508747) is 2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1O.
What is the InChIKey of 2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is CBJVTWUVPXQONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-6-4-5-7-9(8)15/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 267.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 12508747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).