2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid

C20H31NO3 — CID 19363178

IUPAC2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid
SMILESCC(C)(C)c1cc(C(NCC2CC2)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H31NO3/c1-19(2,3)14-9-13(10-15(17(14)22)20(4,5)6)16(18(23)24)21-11-12-7-8-12/h9-10,12,16,21-22H,7-8,11H2,1-6H3,(H,23,24)
InChIKeyCXBGFITZMSVVOF-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.11
Rot. Bonds5

About 2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid

2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid (PubChem CID 19363178) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid
PubChem CID19363178
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid
SMILESCC(C)(C)c1cc(C(NCC2CC2)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H31NO3/c1-19(2,3)14-9-13(10-15(17(14)22)20(4,5)6)16(18(23)24)21-11-12-7-8-12/h9-10,12,16,21-22H,7-8,11H2,1-6H3,(H,23,24)
InChIKeyCXBGFITZMSVVOF-UHFFFAOYSA-N
XLogP4.11
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid?
The IUPAC name of 2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid (CID 19363178) is 2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid is CC(C)(C)c1cc(C(NCC2CC2)C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid?
The InChIKey is CXBGFITZMSVVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-19(2,3)14-9-13(10-15(17(14)22)20(4,5)6)16(18(23)24)21-11-12-7-8-12/h9-10,12,16,21-22H,7-8,11H2,1-6H3,(H,23,24).
What are the key properties of 2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid?
2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid has a molecular weight of 333.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 19363178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).