3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid

C21H25NO6 — CID 142193246

IUPAC3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1cc(COC(=O)Nc2cccc(CC(OC(C)C)C(=O)O)c2)ccc1O
InChIInChI=1S/C21H25NO6/c1-13(2)28-19(20(24)25)11-15-5-4-6-17(10-15)22-21(26)27-12-16-7-8-18(23)14(3)9-16/h4-10,13,19,23H,11-12H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyRZHTWCLPQCTSRI-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.87
Rot. Bonds8

About 3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142193246) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID142193246
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1cc(COC(=O)Nc2cccc(CC(OC(C)C)C(=O)O)c2)ccc1O
InChIInChI=1S/C21H25NO6/c1-13(2)28-19(20(24)25)11-15-5-4-6-17(10-15)22-21(26)27-12-16-7-8-18(23)14(3)9-16/h4-10,13,19,23H,11-12H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyRZHTWCLPQCTSRI-UHFFFAOYSA-N
XLogP3.87
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
3-[3-[[(6-amino-3-pyridinyl)methoxycarbonylamino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 69009327
benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate
CID 101435911
3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
prop-2-enyl N-[3-(2-methylpropyl)phenyl]carbamate
CID 54220022
[3-(methylcarbamoylamino)phenyl]methyl N-methylcarbamate
CID 134123018
2-propan-2-yloxyethyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309334
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
2-[2-hydroxy-6-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 139948436
[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
CID 58730762
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid (CID 142193246) is 3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid is Cc1cc(COC(=O)Nc2cccc(CC(OC(C)C)C(=O)O)c2)ccc1O.
What is the InChIKey of 3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is RZHTWCLPQCTSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-13(2)28-19(20(24)25)11-15-5-4-6-17(10-15)22-21(26)27-12-16-7-8-18(23)14(3)9-16/h4-10,13,19,23H,11-12H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-hydroxy-3-methylphenyl)methoxycarbonylamino]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142193246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).