2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid

C21H25NO7 — CID 171889311

IUPAC2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1CC(=O)O
InChIInChI=1S/C21H25NO7/c1-28-18-8-7-15(11-16(18)12-19(24)25)20(26)17(23)9-10-22-21(27)29-13-14-5-3-2-4-6-14/h2-8,11,17,20,23,26H,9-10,12-13H2,1H3,(H,22,27)(H,24,25)
InChIKeyQWLZQLUEFXVQQZ-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.03
Rot. Bonds10

About 2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid

2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid (PubChem CID 171889311) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
PubChem CID171889311
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1CC(=O)O
InChIInChI=1S/C21H25NO7/c1-28-18-8-7-15(11-16(18)12-19(24)25)20(26)17(23)9-10-22-21(27)29-13-14-5-3-2-4-6-14/h2-8,11,17,20,23,26H,9-10,12-13H2,1H3,(H,22,27)(H,24,25)
InChIKeyQWLZQLUEFXVQQZ-UHFFFAOYSA-N
XLogP2.03
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888916
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate
CID 171888716
benzyl N-[4-[4-(chloromethyl)-3-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171888275
benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate
CID 171889018
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid (CID 171889311) is 2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid is COc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1CC(=O)O.
What is the InChIKey of 2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid?
The InChIKey is QWLZQLUEFXVQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-28-18-8-7-15(11-16(18)12-19(24)25)20(26)17(23)9-10-22-21(27)29-13-14-5-3-2-4-6-14/h2-8,11,17,20,23,26H,9-10,12-13H2,1H3,(H,22,27)(H,24,25).
What are the key properties of 2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid?
2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid has a molecular weight of 403.43 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 171889311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).