3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17F2N3O6 — CID 68903254

IUPAC3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CNc1cc(F)c([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C14H17F2N3O6/c1-14(2,3)25-13(22)18-10(12(20)21)6-17-9-4-8(16)11(19(23)24)5-7(9)15/h4-5,10,17H,6H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyDCCUFNSJKULQNP-UHFFFAOYSA-N
MW361.30 g/mol
LogP2.26
Rot. Bonds6

About 3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 68903254) has the molecular formula C14H17F2N3O6 and a molecular weight of 361.30 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID68903254
Molecular FormulaC14H17F2N3O6
Molecular Weight361.30 g/mol
Exact Mass361.11
IUPAC Name3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CNc1cc(F)c([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C14H17F2N3O6/c1-14(2,3)25-13(22)18-10(12(20)21)6-17-9-4-8(16)11(19(23)24)5-7(9)15/h4-5,10,17H,6H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyDCCUFNSJKULQNP-UHFFFAOYSA-N
XLogP2.26
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.26
H-Bond Donors ≤ 53
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

(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164874384
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118564277
3-(5-tert-butyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881294
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid
CID 175359466
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid
CID 175359467
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 174463256

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 68903254) is 3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CNc1cc(F)c([N+](=O)[O-])cc1F)C(=O)O.
What is the InChIKey of 3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DCCUFNSJKULQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O6/c1-14(2,3)25-13(22)18-10(12(20)21)6-17-9-4-8(16)11(19(23)24)5-7(9)15/h4-5,10,17H,6H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 361.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 68903254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).