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

C19H16F3NO6 — CID 166419418

IUPAC(2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1cccc(C(=O)c2ccccc2C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C19H16F3NO6/c20-19(21,22)13-7-2-1-6-12(13)15(24)11-5-3-4-10(8-11)9-29-16(18(27)28)14(23)17(25)26/h1-8,14,16H,9,23H2,(H,25,26)(H,27,28)/t14-,16-/m0/s1
InChIKeyOSVSIDQTDHJZGX-HOCLYGCPSA-N
MW411.33 g/mol
LogP2.32
Rot. Bonds8

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

(2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid (PubChem CID 166419418) has the molecular formula C19H16F3NO6 and a molecular weight of 411.33 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid
PubChem CID166419418
Molecular FormulaC19H16F3NO6
Molecular Weight411.33 g/mol
Exact Mass411.09
IUPAC Name(2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1cccc(C(=O)c2ccccc2C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C19H16F3NO6/c20-19(21,22)13-7-2-1-6-12(13)15(24)11-5-3-4-10(8-11)9-29-16(18(27)28)14(23)17(25)26/h1-8,14,16H,9,23H2,(H,25,26)(H,27,28)/t14-,16-/m0/s1
InChIKeyOSVSIDQTDHJZGX-HOCLYGCPSA-N
XLogP2.32
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid
CID 132820245
(3-chlorophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 62802145
(3-methylphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 55120964
(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid
CID 68572633
(3-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 62801807
[3-[2-(trifluoromethyl)benzoyl]phenyl] acetate
CID 24722930
(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid
CID 11352126
(3-amino-4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 116552312
(2-tert-butylphenyl)-(3-propylphenyl)methanone
CID 115812250
(4-phenoxyphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 163987169
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 43344485
2-amino-3-benzoyloxybutanedioic acid
CID 10198923

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid?
The IUPAC name of (2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid (CID 166419418) is (2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid is N[C@H](C(=O)O)[C@H](OCc1cccc(C(=O)c2ccccc2C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid?
The InChIKey is OSVSIDQTDHJZGX-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H16F3NO6/c20-19(21,22)13-7-2-1-6-12(13)15(24)11-5-3-4-10(8-11)9-29-16(18(27)28)14(23)17(25)26/h1-8,14,16H,9,23H2,(H,25,26)(H,27,28)/t14-,16-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid?
(2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid has a molecular weight of 411.33 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 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]phenyl]methoxy]butanedioic acid is sourced from PubChem (CID 166419418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).