3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H23NO5 — CID 118276889

IUPAC3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(O)cc1C(CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C16H23NO5/c1-10-5-6-12(18)8-13(10)11(7-14(19)20)9-17-15(21)22-16(2,3)4/h5-6,8,11,18H,7,9H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyTZOSIPVJDABIGZ-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.78
Rot. Bonds5

About 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 118276889) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID118276889
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(O)cc1C(CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C16H23NO5/c1-10-5-6-12(18)8-13(10)11(7-14(19)20)9-17-15(21)22-16(2,3)4/h5-6,8,11,18H,7,9H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyTZOSIPVJDABIGZ-UHFFFAOYSA-N
XLogP2.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118277046
3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167714337
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
tert-butyl N-[2-hydroxy-2-(4-hydroxy-2-methylphenyl)ethyl]carbamate
CID 77221627
3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118276903
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid
CID 146289128
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 118276889) is 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1ccc(O)cc1C(CNC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is TZOSIPVJDABIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-10-5-6-12(18)8-13(10)11(7-14(19)20)9-17-15(21)22-16(2,3)4/h5-6,8,11,18H,7,9H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 118276889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).