(2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid

C19H17F3N2O6 — CID 132820245

IUPAC(2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C19H17F3N2O6/c20-19(21,22)13-7-2-1-6-12(13)16(25)24-11-5-3-4-10(8-11)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1
InChIKeyRSBUOFNPLDYKRF-GJZGRUSLSA-N
MW426.35 g/mol
LogP2.34
Rot. Bonds8

About (2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid

(2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid (PubChem CID 132820245) has the molecular formula C19H17F3N2O6 and a molecular weight of 426.35 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid
PubChem CID132820245
Molecular FormulaC19H17F3N2O6
Molecular Weight426.35 g/mol
Exact Mass426.10
IUPAC Name(2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C19H17F3N2O6/c20-19(21,22)13-7-2-1-6-12(13)16(25)24-11-5-3-4-10(8-11)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1
InChIKeyRSBUOFNPLDYKRF-GJZGRUSLSA-N
XLogP2.34
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid
CID 166419418
(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid
CID 68572633
(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid
CID 11352126
N-(3-hydroxyphenyl)-2-(trifluoromethyl)benzamide
CID 1259866
N-(3-aminophenyl)-2-(trifluoromethyl)benzamide
CID 16774950
N-(3-fluorophenyl)-2-(trifluoromethyl)benzamide
CID 139177364
N-(3-methylphenyl)-2-(trifluoromethyl)benzamide
CID 846758
[2-[[3-(aminomethyl)phenyl]carbamoyl]-6-(trifluoromethyl)phenyl] formate
CID 174757424
N-(4-hydroxyphenyl)-2-(trifluoromethyl)benzamide
CID 28739363
4-[3-[[2-(trifluoromethyl)benzoyl]amino]phenoxy]pentanoic acid
CID 86195732
[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate
CID 71328026
tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918452

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid?
The IUPAC name of (2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid (CID 132820245) is (2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid is N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid?
The InChIKey is RSBUOFNPLDYKRF-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H17F3N2O6/c20-19(21,22)13-7-2-1-6-12(13)16(25)24-11-5-3-4-10(8-11)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid?
(2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid has a molecular weight of 426.35 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid is sourced from PubChem (CID 132820245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).