(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid

C19H17ClF3NO5 — CID 155154049

IUPAC(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIInChI=1S/C19H17ClF3NO5/c1-10(25)16(18(27)28)24-17(26)12-4-2-3-11(7-12)9-29-15-6-5-13(8-14(15)20)19(21,22)23/h2-8,10,16,25H,9H2,1H3,(H,24,26)(H,27,28)/t10-,16+/m1/s1
InChIKeyBJZLUOFFHKRKBP-HWPZZCPQSA-N
MW431.79 g/mol
LogP3.50
Rot. Bonds7

About (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 155154049) has the molecular formula C19H17ClF3NO5 and a molecular weight of 431.79 g/mol. Its IUPAC name is (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
PubChem CID155154049
Molecular FormulaC19H17ClF3NO5
Molecular Weight431.79 g/mol
Exact Mass431.07
IUPAC Name(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIInChI=1S/C19H17ClF3NO5/c1-10(25)16(18(27)28)24-17(26)12-4-2-3-11(7-12)9-29-15-6-5-13(8-14(15)20)19(21,22)23/h2-8,10,16,25H,9H2,1H3,(H,24,26)(H,27,28)/t10-,16+/m1/s1
InChIKeyBJZLUOFFHKRKBP-HWPZZCPQSA-N
XLogP3.50
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
CID 155154016
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
(2S)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 155154216
(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid
CID 104964995
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-cyclobutylbenzamide
CID 155153809
CID 155701604
CID 155701604
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-(phenoxymethyl)benzamide
CID 141063881
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
1-[3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
CID 161096895

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid (CID 155154049) is (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is BJZLUOFFHKRKBP-HWPZZCPQSA-N. The full InChI is InChI=1S/C19H17ClF3NO5/c1-10(25)16(18(27)28)24-17(26)12-4-2-3-11(7-12)9-29-15-6-5-13(8-14(15)20)19(21,22)23/h2-8,10,16,25H,9H2,1H3,(H,24,26)(H,27,28)/t10-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 431.79 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 155154049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).