2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid

C17H25NO7 — CID 171885455

IUPAC2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c(C(=O)O)c1
InChIInChI=1S/C17H25NO7/c1-17(2,3)25-16(23)18-8-7-13(19)14(20)11-6-5-10(24-4)9-12(11)15(21)22/h5-6,9,13-14,19-20H,7-8H2,1-4H3,(H,18,23)(H,21,22)
InChIKeyNOUMGJITUPVFTN-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.70
Rot. Bonds7

About 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid

2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid (PubChem CID 171885455) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
PubChem CID171885455
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Name2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
SMILESCOc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c(C(=O)O)c1
InChIInChI=1S/C17H25NO7/c1-17(2,3)25-16(23)18-8-7-13(19)14(20)11-6-5-10(24-4)9-12(11)15(21)22/h5-6,9,13-14,19-20H,7-8H2,1-4H3,(H,18,23)(H,21,22)
InChIKeyNOUMGJITUPVFTN-UHFFFAOYSA-N
XLogP1.70
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid with MolForge

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Related Compounds

2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
CID 171885506
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782
tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171885197
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
CID 171890830
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid (CID 171885455) is 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid is COc1ccc(C(O)C(O)CCNC(=O)OC(C)(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid?
The InChIKey is NOUMGJITUPVFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7/c1-17(2,3)25-16(23)18-8-7-13(19)14(20)11-6-5-10(24-4)9-12(11)15(21)22/h5-6,9,13-14,19-20H,7-8H2,1-4H3,(H,18,23)(H,21,22).
What are the key properties of 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid?
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid has a molecular weight of 355.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid is sourced from PubChem (CID 171885455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).