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

C18H27NO6 — CID 171885405

IUPAC3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C18H27NO6/c1-18(2,3)25-17(24)19-10-9-14(20)16(23)13-6-4-5-12(11-13)7-8-15(21)22/h4-6,11,14,16,20,23H,7-10H2,1-3H3,(H,19,24)(H,21,22)
InChIKeyGPTXQWFGIYVYFS-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.01
Rot. Bonds8

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

3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid (PubChem CID 171885405) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
PubChem CID171885405
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C18H27NO6/c1-18(2,3)25-17(24)19-10-9-14(20)16(23)13-6-4-5-12(11-13)7-8-15(21)22/h4-6,11,14,16,20,23H,7-10H2,1-3H3,(H,19,24)(H,21,22)
InChIKeyGPTXQWFGIYVYFS-UHFFFAOYSA-N
XLogP2.01
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884897
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate
CID 171885097
3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
CID 170832678
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid
CID 171885737
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883105
tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
CID 67130399
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid (CID 171885405) is 3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid is CC(C)(C)OC(=O)NCCC(O)C(O)c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid?
The InChIKey is GPTXQWFGIYVYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-18(2,3)25-17(24)19-10-9-14(20)16(23)13-6-4-5-12(11-13)7-8-15(21)22/h4-6,11,14,16,20,23H,7-10H2,1-3H3,(H,19,24)(H,21,22).
What are the key properties of 3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid?
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid is sourced from PubChem (CID 171885405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).