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

C17H24N2O8 — CID 171885800

IUPAC2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H24N2O8/c1-17(2,3)27-16(24)18-7-6-13(20)15(23)11-5-4-10(9-14(21)22)12(8-11)19(25)26/h4-5,8,13,15,20,23H,6-7,9H2,1-3H3,(H,18,24)(H,21,22)
InChIKeyNBWKGRUEWYIUDV-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.53
Rot. Bonds8

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

2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid (PubChem CID 171885800) has the molecular formula C17H24N2O8 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid
PubChem CID171885800
Molecular FormulaC17H24N2O8
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H24N2O8/c1-17(2,3)27-16(24)18-7-6-13(20)15(23)11-5-4-10(9-14(21)22)12(8-11)19(25)26/h4-5,8,13,15,20,23H,6-7,9H2,1-3H3,(H,18,24)(H,21,22)
InChIKeyNBWKGRUEWYIUDV-UHFFFAOYSA-N
XLogP1.53
TPSA159.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885289
tert-butyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-nitrophenyl]propyl]carbamate
CID 170832829
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-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate
CID 171885240
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
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
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
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 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid?
The IUPAC name of 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid (CID 171885800) is 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid?
The canonical SMILES for 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid?
The InChIKey is NBWKGRUEWYIUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O8/c1-17(2,3)27-16(24)18-7-6-13(20)15(23)11-5-4-10(9-14(21)22)12(8-11)19(25)26/h4-5,8,13,15,20,23H,6-7,9H2,1-3H3,(H,18,24)(H,21,22).
What are the key properties of 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid?
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid has a molecular weight of 384.39 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-nitrophenyl]acetic acid is sourced from PubChem (CID 171885800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).