(2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid

C32H31FN2O6 — CID 67077114

IUPAC(2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid
SMILESO=C(O)[C@@H]([C@H](CCOCc1ccccc1)Oc1ccc(F)cc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H31FN2O6/c33-27-16-17-29(28(20-27)35(38)39)41-30(18-19-40-23-26-14-8-3-9-15-26)31(32(36)37)34(21-24-10-4-1-5-11-24)22-25-12-6-2-7-13-25/h1-17,20,30-31H,18-19,21-23H2,(H,36,37)/t30-,31+/m0/s1
InChIKeyGHIPRRMHMRUQMX-IOWSJCHKSA-N
MW558.61 g/mol
LogP6.24
Rot. Bonds15

About (2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid

(2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid (PubChem CID 67077114) has the molecular formula C32H31FN2O6 and a molecular weight of 558.61 g/mol. Its IUPAC name is (2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid
PubChem CID67077114
Molecular FormulaC32H31FN2O6
Molecular Weight558.61 g/mol
Exact Mass558.22
IUPAC Name(2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid
SMILESO=C(O)[C@@H]([C@H](CCOCc1ccccc1)Oc1ccc(F)cc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H31FN2O6/c33-27-16-17-29(28(20-27)35(38)39)41-30(18-19-40-23-26-14-8-3-9-15-26)31(32(36)37)34(21-24-10-4-1-5-11-24)22-25-12-6-2-7-13-25/h1-17,20,30-31H,18-19,21-23H2,(H,36,37)/t30-,31+/m0/s1
InChIKeyGHIPRRMHMRUQMX-IOWSJCHKSA-N
XLogP6.24
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid
CID 67076837
1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
CID 109415788
2-(4-fluoro-2-nitrophenyl)-3-phenylpropanoic acid
CID 104571516
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
(2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
CID 7695065
benzyl 2,5-difluoro-3-nitrobenzoate
CID 107123592
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid?
The IUPAC name of (2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid (CID 67077114) is (2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid?
The canonical SMILES for (2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid is O=C(O)[C@@H]([C@H](CCOCc1ccccc1)Oc1ccc(F)cc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid?
The InChIKey is GHIPRRMHMRUQMX-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H31FN2O6/c33-27-16-17-29(28(20-27)35(38)39)41-30(18-19-40-23-26-14-8-3-9-15-26)31(32(36)37)34(21-24-10-4-1-5-11-24)22-25-12-6-2-7-13-25/h1-17,20,30-31H,18-19,21-23H2,(H,36,37)/t30-,31+/m0/s1.
What are the key properties of (2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid?
(2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid has a molecular weight of 558.61 g/mol, XLogP of 6.24, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 67077114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).