3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C15H21NO5 — CID 167714337

IUPAC3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCC(CC(=O)O)c1ccccc1O
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-9-10(8-13(18)19)11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyYSXPWSHOPCSCTJ-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.48
Rot. Bonds5

About 3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 167714337) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID167714337
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCC(CC(=O)O)c1ccccc1O
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-9-10(8-13(18)19)11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyYSXPWSHOPCSCTJ-UHFFFAOYSA-N
XLogP2.48
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118276889
3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118276903
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
tert-butyl N-[2-(2-chlorophenyl)-3-hydroxypropyl]carbamate
CID 66635358
tert-butyl N-[6-[[2-hydroxy-2-(2-hydroxyphenyl)acetyl]amino]hexyl]carbamate
CID 118334826
tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
CID 84730749
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate
CID 84729025
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 167714337) is 3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NCC(CC(=O)O)c1ccccc1O.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is YSXPWSHOPCSCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-9-10(8-13(18)19)11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 295.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 167714337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).