2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid

C21H25NO6 — CID 171856785

IUPAC2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO6/c1-21(2,19(25)26)16-10-8-15(9-11-16)18(24)17(23)12-22-20(27)28-13-14-6-4-3-5-7-14/h3-11,17-18,23-24H,12-13H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyJLTSKYVZBZOFKW-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.37
Rot. Bonds8

About 2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid

2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid (PubChem CID 171856785) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
PubChem CID171856785
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO6/c1-21(2,19(25)26)16-10-8-15(9-11-16)18(24)17(23)12-22-20(27)28-13-14-6-4-3-5-7-14/h3-11,17-18,23-24H,12-13H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyJLTSKYVZBZOFKW-UHFFFAOYSA-N
XLogP2.37
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
CID 171856454
benzyl N-[3-(4-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856238
benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
CID 171856951
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856511
benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid (CID 171856785) is 2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid?
The InChIKey is JLTSKYVZBZOFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-21(2,19(25)26)16-10-8-15(9-11-16)18(24)17(23)12-22-20(27)28-13-14-6-4-3-5-7-14/h3-11,17-18,23-24H,12-13H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid?
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid has a molecular weight of 387.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171856785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).