2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid

C17H25NO4 — CID 82187227

IUPAC2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
SMILESCC(C)c1cccc2c1OC(C)(C)C(N(C)CC(=O)O)C2O
InChIInChI=1S/C17H25NO4/c1-10(2)11-7-6-8-12-14(21)16(18(5)9-13(19)20)17(3,4)22-15(11)12/h6-8,10,14,16,21H,9H2,1-5H3,(H,19,20)
InChIKeyPXXCCBANSZANIO-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.40
Rot. Bonds4

About 2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid

2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid (PubChem CID 82187227) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
PubChem CID82187227
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
SMILESCC(C)c1cccc2c1OC(C)(C)C(N(C)CC(=O)O)C2O
InChIInChI=1S/C17H25NO4/c1-10(2)11-7-6-8-12-14(21)16(18(5)9-13(19)20)17(3,4)22-15(11)12/h6-8,10,14,16,21H,9H2,1-5H3,(H,19,20)
InChIKeyPXXCCBANSZANIO-UHFFFAOYSA-N
XLogP2.40
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid (CID 82187227) is 2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid is CC(C)c1cccc2c1OC(C)(C)C(N(C)CC(=O)O)C2O.
What is the InChIKey of 2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
The InChIKey is PXXCCBANSZANIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-10(2)11-7-6-8-12-14(21)16(18(5)9-13(19)20)17(3,4)22-15(11)12/h6-8,10,14,16,21H,9H2,1-5H3,(H,19,20).
What are the key properties of 2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid has a molecular weight of 307.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid is sourced from PubChem (CID 82187227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).