(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid

C10H8F2N2O6 — CID 79773251

IUPAC(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C10H8F2N2O6/c11-4-1-2-6(14(19)20)8(12)7(4)9(16)13-5(3-15)10(17)18/h1-2,5,15H,3H2,(H,13,16)(H,17,18)/t5-/m0/s1
InChIKeyIKYRMFFEIMFIPZ-YFKPBYRVSA-N
MW290.18 g/mol
LogP0.05
Rot. Bonds5

About (2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid (PubChem CID 79773251) has the molecular formula C10H8F2N2O6 and a molecular weight of 290.18 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid
PubChem CID79773251
Molecular FormulaC10H8F2N2O6
Molecular Weight290.18 g/mol
Exact Mass290.04
IUPAC Name(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C10H8F2N2O6/c11-4-1-2-6(14(19)20)8(12)7(4)9(16)13-5(3-15)10(17)18/h1-2,5,15H,3H2,(H,13,16)(H,17,18)/t5-/m0/s1
InChIKeyIKYRMFFEIMFIPZ-YFKPBYRVSA-N
XLogP0.05
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
CID 103740069
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
N-(1-aminobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 79772922
2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 103916598
3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
CID 170887010
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
[(2,6-difluoro-3-nitrobenzoyl)amino]urea
CID 79772861
N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 103740722
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid (CID 79773251) is (2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid is O=C(N[C@@H](CO)C(=O)O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of (2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is IKYRMFFEIMFIPZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H8F2N2O6/c11-4-1-2-6(14(19)20)8(12)7(4)9(16)13-5(3-15)10(17)18/h1-2,5,15H,3H2,(H,13,16)(H,17,18)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 290.18 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 79773251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).