2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid

C20H31NO6 — CID 22494120

IUPAC2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid
SMILESCCC(Cc1ccc(O)c(CNC(=O)OC(C)(C)C)c1)(OC(C)C)C(=O)O
InChIInChI=1S/C20H31NO6/c1-7-20(17(23)24,26-13(2)3)11-14-8-9-16(22)15(10-14)12-21-18(25)27-19(4,5)6/h8-10,13,22H,7,11-12H2,1-6H3,(H,21,25)(H,23,24)
InChIKeyCUOSQEOTICOHBP-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.62
Rot. Bonds8

About 2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid

2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid (PubChem CID 22494120) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid
PubChem CID22494120
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid
SMILESCCC(Cc1ccc(O)c(CNC(=O)OC(C)(C)C)c1)(OC(C)C)C(=O)O
InChIInChI=1S/C20H31NO6/c1-7-20(17(23)24,26-13(2)3)11-14-8-9-16(22)15(10-14)12-21-18(25)27-19(4,5)6/h8-10,13,22H,7,11-12H2,1-6H3,(H,21,25)(H,23,24)
InChIKeyCUOSQEOTICOHBP-UHFFFAOYSA-N
XLogP3.62
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881285
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230
tert-butyl N-[(E)-4-[(2-hydroxy-5-methoxyphenyl)methylamino]but-2-enyl]carbamate
CID 107253246
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[[4-[(hexan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 107244289
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid?
The IUPAC name of 2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid (CID 22494120) is 2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid.
What is the SMILES notation for 2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid?
The canonical SMILES for 2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid is CCC(Cc1ccc(O)c(CNC(=O)OC(C)(C)C)c1)(OC(C)C)C(=O)O.
What is the InChIKey of 2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid?
The InChIKey is CUOSQEOTICOHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6/c1-7-20(17(23)24,26-13(2)3)11-14-8-9-16(22)15(10-14)12-21-18(25)27-19(4,5)6/h8-10,13,22H,7,11-12H2,1-6H3,(H,21,25)(H,23,24).
What are the key properties of 2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid?
2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid has a molecular weight of 381.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid is sourced from PubChem (CID 22494120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).