(2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid

C30H27FN2O5 — CID 67076837

IUPAC(2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid
SMILESO=C(O)[C@H]([C@H](Cc1ccccc1)Oc1ccc(F)cc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H27FN2O5/c31-25-16-17-27(26(19-25)33(36)37)38-28(18-22-10-4-1-5-11-22)29(30(34)35)32(20-23-12-6-2-7-13-23)21-24-14-8-3-9-15-24/h1-17,19,28-29H,18,20-21H2,(H,34,35)/t28-,29-/m0/s1
InChIKeyNZRYWMDQXKLUJK-VMPREFPWSA-N
MW514.55 g/mol
LogP5.88
Rot. Bonds12

About (2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid

(2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid (PubChem CID 67076837) has the molecular formula C30H27FN2O5 and a molecular weight of 514.55 g/mol. Its IUPAC name is (2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid
PubChem CID67076837
Molecular FormulaC30H27FN2O5
Molecular Weight514.55 g/mol
Exact Mass514.19
IUPAC Name(2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid
SMILESO=C(O)[C@H]([C@H](Cc1ccccc1)Oc1ccc(F)cc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H27FN2O5/c31-25-16-17-27(26(19-25)33(36)37)38-28(18-22-10-4-1-5-11-22)29(30(34)35)32(20-23-12-6-2-7-13-23)21-24-14-8-3-9-15-24/h1-17,19,28-29H,18,20-21H2,(H,34,35)/t28-,29-/m0/s1
InChIKeyNZRYWMDQXKLUJK-VMPREFPWSA-N
XLogP5.88
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
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

(2R,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-5-phenylmethoxypentanoic acid
CID 67077114
2-(4-fluoro-2-nitrophenyl)-3-phenylpropanoic acid
CID 104571516
1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
CID 109415788
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
(2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
CID 7695065
2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
CID 170166392
2-[1-[(4-fluoro-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65498478
(2R)-N-[(3-fluorophenyl)methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
CID 8537713
N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
CID 30099872
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262733

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid?
The IUPAC name of (2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid (CID 67076837) is (2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid.
What is the SMILES notation for (2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid?
The canonical SMILES for (2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid is O=C(O)[C@H]([C@H](Cc1ccccc1)Oc1ccc(F)cc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid?
The InChIKey is NZRYWMDQXKLUJK-VMPREFPWSA-N. The full InChI is InChI=1S/C30H27FN2O5/c31-25-16-17-27(26(19-25)33(36)37)38-28(18-22-10-4-1-5-11-22)29(30(34)35)32(20-23-12-6-2-7-13-23)21-24-14-8-3-9-15-24/h1-17,19,28-29H,18,20-21H2,(H,34,35)/t28-,29-/m0/s1.
What are the key properties of (2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid?
(2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid has a molecular weight of 514.55 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid is sourced from PubChem (CID 67076837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).