2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid

C16H23NO5 — CID 70846052

IUPAC2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
SMILESCc1ccc(OCCCNC(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H23NO5/c1-11-6-7-12(10-13(11)14(18)19)21-9-5-8-17-15(20)22-16(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyWQSLEQNKQYPJSL-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.99
Rot. Bonds6

About 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid

2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid (PubChem CID 70846052) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
PubChem CID70846052
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
SMILESCc1ccc(OCCCNC(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H23NO5/c1-11-6-7-12(10-13(11)14(18)19)21-9-5-8-17-15(20)22-16(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyWQSLEQNKQYPJSL-UHFFFAOYSA-N
XLogP2.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 166176301
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
The IUPAC name of 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid (CID 70846052) is 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid.
What is the SMILES notation for 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
The canonical SMILES for 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid is Cc1ccc(OCCCNC(=O)OC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
The InChIKey is WQSLEQNKQYPJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-11-6-7-12(10-13(11)14(18)19)21-9-5-8-17-15(20)22-16(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid?
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid is sourced from PubChem (CID 70846052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).