[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid

C25H32FN5O9 — CID 66917604

IUPAC[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid
SMILESCC(C)(C)OC(=O)Nc1nccc(Oc2ccc([N+](=O)[O-])cc2F)c1CN(CC(N)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H32FN5O9/c1-24(2,3)39-21(32)17(27)13-30(23(34)35)12-15-18(38-19-8-7-14(31(36)37)11-16(19)26)9-10-28-20(15)29-22(33)40-25(4,5)6/h7-11,17H,12-13,27H2,1-6H3,(H,34,35)(H,28,29,33)
InChIKeyBAPQCLNARUYCTI-UHFFFAOYSA-N
MW565.56 g/mol
LogP4.42
Rot. Bonds9

About [2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid

[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid (PubChem CID 66917604) has the molecular formula C25H32FN5O9 and a molecular weight of 565.56 g/mol. Its IUPAC name is [2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid
PubChem CID66917604
Molecular FormulaC25H32FN5O9
Molecular Weight565.56 g/mol
Exact Mass565.22
IUPAC Name[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid
SMILESCC(C)(C)OC(=O)Nc1nccc(Oc2ccc([N+](=O)[O-])cc2F)c1CN(CC(N)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H32FN5O9/c1-24(2,3)39-21(32)17(27)13-30(23(34)35)12-15-18(38-19-8-7-14(31(36)37)11-16(19)26)9-10-28-20(15)29-22(33)40-25(4,5)6/h7-11,17H,12-13,27H2,1-6H3,(H,34,35)(H,28,29,33)
InChIKeyBAPQCLNARUYCTI-UHFFFAOYSA-N
XLogP4.42
TPSA196.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91504380
tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59853072
[1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid
CID 69317273
tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
CID 159542032
tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate
CID 59684979
tert-butyl N-[3-ethyl-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate
CID 59852914
7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine-2-carboxylic acid
CID 59424536
tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate
CID 59852957
2-(2-fluoro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 61038317
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89434339
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate
CID 155586563

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid?
The IUPAC name of [2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid (CID 66917604) is [2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid.
What is the SMILES notation for [2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid?
The canonical SMILES for [2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid is CC(C)(C)OC(=O)Nc1nccc(Oc2ccc([N+](=O)[O-])cc2F)c1CN(CC(N)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of [2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid?
The InChIKey is BAPQCLNARUYCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O9/c1-24(2,3)39-21(32)17(27)13-30(23(34)35)12-15-18(38-19-8-7-14(31(36)37)11-16(19)26)9-10-28-20(15)29-22(33)40-25(4,5)6/h7-11,17H,12-13,27H2,1-6H3,(H,34,35)(H,28,29,33).
What are the key properties of [2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid?
[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid has a molecular weight of 565.56 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 66917604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).