(2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid

C20H21F3N2O6 — CID 70045446

IUPAC(2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@](CCC(=O)OCc1ccccc1)(Nc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O4.C2HF3O2/c19-18(17(22)23,20-15-9-5-2-6-10-15)12-11-16(21)24-13-14-7-3-1-4-8-14;3-2(4,5)1(6)7/h1-10,20H,11-13,19H2,(H,22,23);(H,6,7)/t18-;/m1./s1
InChIKeyJRKORTYTOWPVQD-GMUIIQOCSA-N
MW442.39 g/mol
LogP2.99
Rot. Bonds8

About (2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70045446) has the molecular formula C20H21F3N2O6 and a molecular weight of 442.39 g/mol. Its IUPAC name is (2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70045446
Molecular FormulaC20H21F3N2O6
Molecular Weight442.39 g/mol
Exact Mass442.14
IUPAC Name(2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@](CCC(=O)OCc1ccccc1)(Nc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N2O4.C2HF3O2/c19-18(17(22)23,20-15-9-5-2-6-10-15)12-11-16(21)24-13-14-7-3-1-4-8-14;3-2(4,5)1(6)7/h1-10,20H,11-13,19H2,(H,22,23);(H,6,7)/t18-;/m1./s1
InChIKeyJRKORTYTOWPVQD-GMUIIQOCSA-N
XLogP2.99
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-anilinopentanedioic acid
CID 19022725
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573
CID 173397882
CID 173397882
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 67827899
benzyl N-(anilino-fluoro-phenylmethyl)carbamate
CID 4591645
CID 59270509
CID 59270509
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080
5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate
CID 162536691
benzyl 2-chloroacetate
CID 8786

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid (CID 70045446) is (2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid is N[C@](CCC(=O)OCc1ccccc1)(Nc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JRKORTYTOWPVQD-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H20N2O4.C2HF3O2/c19-18(17(22)23,20-15-9-5-2-6-10-15)12-11-16(21)24-13-14-7-3-1-4-8-14;3-2(4,5)1(6)7/h1-10,20H,11-13,19H2,(H,22,23);(H,6,7)/t18-;/m1./s1.
What are the key properties of (2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid?
(2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 442.39 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70045446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).