3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid

C17H25NO6 — CID 170832678

IUPAC3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H25NO6/c1-17(2,3)24-16(23)18-10-13(19)15(22)12-7-4-11(5-8-12)6-9-14(20)21/h4-5,7-8,13,15,19,22H,6,9-10H2,1-3H3,(H,18,23)(H,20,21)
InChIKeyGMWJSCUKNOANLV-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.62
Rot. Bonds7

About 3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid

3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid (PubChem CID 170832678) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
PubChem CID170832678
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H25NO6/c1-17(2,3)24-16(23)18-10-13(19)15(22)12-7-4-11(5-8-12)6-9-14(20)21/h4-5,7-8,13,15,19,22H,6,9-10H2,1-3H3,(H,18,23)(H,20,21)
InChIKeyGMWJSCUKNOANLV-UHFFFAOYSA-N
XLogP1.62
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832962
tert-butyl N-[2,3-dihydroxy-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]propyl]carbamate
CID 170832813
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832168
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170833086
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
CID 170833378
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid (CID 170832678) is 3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid?
The InChIKey is GMWJSCUKNOANLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-17(2,3)24-16(23)18-10-13(19)15(22)12-7-4-11(5-8-12)6-9-14(20)21/h4-5,7-8,13,15,19,22H,6,9-10H2,1-3H3,(H,18,23)(H,20,21).
What are the key properties of 3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid?
3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid has a molecular weight of 339.39 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid is sourced from PubChem (CID 170832678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).