(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid

C12H11BrF3NO4 — CID 104965036

IUPAC(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cc(C(F)(F)F)ccc1Br)C(=O)O
InChIInChI=1S/C12H11BrF3NO4/c1-5(18)9(11(20)21)17-10(19)7-4-6(12(14,15)16)2-3-8(7)13/h2-5,9,18H,1H3,(H,17,19)(H,20,21)/t5-,9+/m1/s1
InChIKeyMRYPLCWSMKLBBY-ANLVUFKYSA-N
MW370.12 g/mol
LogP2.03
Rot. Bonds4

About (2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 104965036) has the molecular formula C12H11BrF3NO4 and a molecular weight of 370.12 g/mol. Its IUPAC name is (2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid
PubChem CID104965036
Molecular FormulaC12H11BrF3NO4
Molecular Weight370.12 g/mol
Exact Mass368.98
IUPAC Name(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cc(C(F)(F)F)ccc1Br)C(=O)O
InChIInChI=1S/C12H11BrF3NO4/c1-5(18)9(11(20)21)17-10(19)7-4-6(12(14,15)16)2-3-8(7)13/h2-5,9,18H,1H3,(H,17,19)(H,20,21)/t5-,9+/m1/s1
InChIKeyMRYPLCWSMKLBBY-ANLVUFKYSA-N
XLogP2.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.12
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107822103
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
2-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-5-(trifluoromethyl)benzamide
CID 103819616
2-bromo-5-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)benzamide
CID 83142426
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129
2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide
CID 115742493
2-[(2-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 61213819
2-bromo-N-(2,2-dimethylbutyl)-5-(trifluoromethyl)benzamide
CID 103461931
methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 103492494
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid (CID 104965036) is (2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)c1cc(C(F)(F)F)ccc1Br)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is MRYPLCWSMKLBBY-ANLVUFKYSA-N. The full InChI is InChI=1S/C12H11BrF3NO4/c1-5(18)9(11(20)21)17-10(19)7-4-6(12(14,15)16)2-3-8(7)13/h2-5,9,18H,1H3,(H,17,19)(H,20,21)/t5-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 370.12 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).