(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid

C12H11BrF3NO4 — CID 107822103

IUPAC(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H11BrF3NO4/c13-8-2-1-6(12(14,15)16)5-7(8)10(19)17-9(3-4-18)11(20)21/h1-2,5,9,18H,3-4H2,(H,17,19)(H,20,21)/t9-/m0/s1
InChIKeyKRYDNODXVADRGY-VIFPVBQESA-N
MW370.12 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822103) has the molecular formula C12H11BrF3NO4 and a molecular weight of 370.12 g/mol. Its IUPAC name is (2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
PubChem CID107822103
Molecular FormulaC12H11BrF3NO4
Molecular Weight370.12 g/mol
Exact Mass368.98
IUPAC Name(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H11BrF3NO4/c13-8-2-1-6(12(14,15)16)5-7(8)10(19)17-9(3-4-18)11(20)21/h1-2,5,9,18H,3-4H2,(H,17,19)(H,20,21)/t9-/m0/s1
InChIKeyKRYDNODXVADRGY-VIFPVBQESA-N
XLogP2.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107821699
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 107821847
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 104965036
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
2-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-5-(trifluoromethyl)benzamide
CID 103819616
2-[(2,5-dibromobenzoyl)amino]pentanedioic acid
CID 114367907
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004845
2-[(2-amino-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244237
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid (CID 107822103) is (2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is KRYDNODXVADRGY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11BrF3NO4/c13-8-2-1-6(12(14,15)16)5-7(8)10(19)17-9(3-4-18)11(20)21/h1-2,5,9,18H,3-4H2,(H,17,19)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 370.12 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).