(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H16F2N2O7 — CID 118564277

IUPAC(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H16F2N2O7/c1-14(2,3)25-13(21)17-9(12(19)20)6-24-10-5-7(15)4-8(16)11(10)18(22)23/h4-5,9H,6H2,1-3H3,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyMUKWRCWXRVHGPZ-VIFPVBQESA-N
MW362.29 g/mol
LogP2.23
Rot. Bonds6

About (2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 118564277) has the molecular formula C14H16F2N2O7 and a molecular weight of 362.29 g/mol. Its IUPAC name is (2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID118564277
Molecular FormulaC14H16F2N2O7
Molecular Weight362.29 g/mol
Exact Mass362.09
IUPAC Name(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H16F2N2O7/c1-14(2,3)25-13(21)17-9(12(19)20)6-24-10-5-7(15)4-8(16)11(10)18(22)23/h4-5,9H,6H2,1-3H3,(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyMUKWRCWXRVHGPZ-VIFPVBQESA-N
XLogP2.23
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-3-(3,5-difluoro-4-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90344842
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
CID 162467591
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
(2S)-3-(3-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(5-cyclopropyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-[5-(difluoromethoxy)-2-nitrophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-isocyano-5-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 159797600
methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862794
3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175026389
3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68903254
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 118862880
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 118564277) is (2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](COc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MUKWRCWXRVHGPZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F2N2O7/c1-14(2,3)25-13(21)17-9(12(19)20)6-24-10-5-7(15)4-8(16)11(10)18(22)23/h4-5,9H,6H2,1-3H3,(H,17,21)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 362.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 118564277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).