2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid

C18H27NO7 — CID 171885737

IUPAC2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid
SMILESCOc1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)ccc1CC(=O)O
InChIInChI=1S/C18H27NO7/c1-18(2,3)26-17(24)19-8-7-13(20)16(23)12-6-5-11(10-15(21)22)14(9-12)25-4/h5-6,9,13,16,20,23H,7-8,10H2,1-4H3,(H,19,24)(H,21,22)
InChIKeySTZMDINGUWNMOH-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.63
Rot. Bonds8

About 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid

2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid (PubChem CID 171885737) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid
PubChem CID171885737
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid
SMILESCOc1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)ccc1CC(=O)O
InChIInChI=1S/C18H27NO7/c1-18(2,3)26-17(24)19-8-7-13(20)16(23)12-6-5-11(10-15(21)22)14(9-12)25-4/h5-6,9,13,16,20,23H,7-8,10H2,1-4H3,(H,19,24)(H,21,22)
InChIKeySTZMDINGUWNMOH-UHFFFAOYSA-N
XLogP1.63
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid
CID 171885800
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
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid
CID 171860878
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
CID 171889311

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid (CID 171885737) is 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid is COc1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)ccc1CC(=O)O.
What is the InChIKey of 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid?
The InChIKey is STZMDINGUWNMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7/c1-18(2,3)26-17(24)19-8-7-13(20)16(23)12-6-5-11(10-15(21)22)14(9-12)25-4/h5-6,9,13,16,20,23H,7-8,10H2,1-4H3,(H,19,24)(H,21,22).
What are the key properties of 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid?
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid has a molecular weight of 369.41 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 171885737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).