2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid

C25H27F2N3O3 — CID 90902206

IUPAC2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid
SMILESCCc1cccc(CNC[C@@H](c2c(C(=O)O)ccc[n+]2[O-])[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C25H27F2N3O3/c1-2-16-5-3-6-17(9-16)14-29-15-22(24-21(25(31)32)7-4-8-30(24)33)23(28)12-18-10-19(26)13-20(27)11-18/h3-11,13,22-23,29H,2,12,14-15,28H2,1H3,(H,31,32)/t22-,23+/m1/s1
InChIKeyLWRSQKORQQCENV-PKTZIBPZSA-N
MW455.51 g/mol
LogP3.30
Rot. Bonds10

About 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid

2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid (PubChem CID 90902206) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid
PubChem CID90902206
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid
SMILESCCc1cccc(CNC[C@@H](c2c(C(=O)O)ccc[n+]2[O-])[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C25H27F2N3O3/c1-2-16-5-3-6-17(9-16)14-29-15-22(24-21(25(31)32)7-4-8-30(24)33)23(28)12-18-10-19(26)13-20(27)11-18/h3-11,13,22-23,29H,2,12,14-15,28H2,1H3,(H,31,32)/t22-,23+/m1/s1
InChIKeyLWRSQKORQQCENV-PKTZIBPZSA-N
XLogP3.30
TPSA102.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid?
The IUPAC name of 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid (CID 90902206) is 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid is CCc1cccc(CNC[C@@H](c2c(C(=O)O)ccc[n+]2[O-])[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid?
The InChIKey is LWRSQKORQQCENV-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-2-16-5-3-6-17(9-16)14-29-15-22(24-21(25(31)32)7-4-8-30(24)33)23(28)12-18-10-19(26)13-20(27)11-18/h3-11,13,22-23,29H,2,12,14-15,28H2,1H3,(H,31,32)/t22-,23+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid?
2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl]-1-oxidopyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 90902206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).