(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid

C11H10F2N2O6 — CID 107823054

IUPAC(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@H](CCO)C(=O)O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10F2N2O6/c12-6-4-9(15(20)21)7(13)3-5(6)10(17)14-8(1-2-16)11(18)19/h3-4,8,16H,1-2H2,(H,14,17)(H,18,19)/t8-/m1/s1
InChIKeyPXAKOXKWRRFJMM-MRVPVSSYSA-N
MW304.21 g/mol
LogP0.44
Rot. Bonds6

About (2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid

(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 107823054) has the molecular formula C11H10F2N2O6 and a molecular weight of 304.21 g/mol. Its IUPAC name is (2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID107823054
Molecular FormulaC11H10F2N2O6
Molecular Weight304.21 g/mol
Exact Mass304.05
IUPAC Name(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@H](CCO)C(=O)O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10F2N2O6/c12-6-4-9(15(20)21)7(13)3-5(6)10(17)14-8(1-2-16)11(18)19/h3-4,8,16H,1-2H2,(H,14,17)(H,18,19)/t8-/m1/s1
InChIKeyPXAKOXKWRRFJMM-MRVPVSSYSA-N
XLogP0.44
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 50.44
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

4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 106352916
N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
CID 65315195
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705350
(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107821699
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
N-(1-cyclopropylpropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699393
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
2-[(2-amino-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244237
2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
CID 106305789

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid (CID 107823054) is (2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid is O=C(N[C@H](CCO)C(=O)O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of (2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is PXAKOXKWRRFJMM-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10F2N2O6/c12-6-4-9(15(20)21)7(13)3-5(6)10(17)14-8(1-2-16)11(18)19/h3-4,8,16H,1-2H2,(H,14,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid?
(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 304.21 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107823054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).