5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid

C10H8F3NO5 — CID 66513236

IUPAC5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid
SMILESN[C@H](C(=O)O)c1cc(C(=O)O)c(C(F)(F)F)cc1O
InChIInChI=1S/C10H8F3NO5/c11-10(12,13)5-2-6(15)4(7(14)9(18)19)1-3(5)8(16)17/h1-2,7,15H,14H2,(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyQNBPRONNLCIASS-ZETCQYMHSA-N
MW279.17 g/mol
LogP1.19
Rot. Bonds3

About 5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid

5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid (PubChem CID 66513236) has the molecular formula C10H8F3NO5 and a molecular weight of 279.17 g/mol. Its IUPAC name is 5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid
PubChem CID66513236
Molecular FormulaC10H8F3NO5
Molecular Weight279.17 g/mol
Exact Mass279.04
IUPAC Name5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid
SMILESN[C@H](C(=O)O)c1cc(C(=O)O)c(C(F)(F)F)cc1O
InChIInChI=1S/C10H8F3NO5/c11-10(12,13)5-2-6(15)4(7(14)9(18)19)1-3(5)8(16)17/h1-2,7,15H,14H2,(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyQNBPRONNLCIASS-ZETCQYMHSA-N
XLogP1.19
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]acetic acid
CID 134639181
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
2-amino-2-(4-chloro-5-fluoro-2-hydroxyphenyl)acetic acid
CID 77128675
(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid
CID 66513485
2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117383096
4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
CID 22101420
2-amino-2-[5-(difluoromethyl)-2-hydroxyphenyl]acetic acid
CID 84682427
(2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid
CID 66512963
(2R)-2-amino-2-(2-hydroxy-4-iodophenyl)acetic acid
CID 130632401
(2S)-2-amino-2-(4-chloro-2-hydroxyphenyl)acetic acid
CID 66510595
2-hydroxy-5-phenyl-4-(trifluoromethyl)benzoic acid
CID 175158556

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid (CID 66513236) is 5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid is N[C@H](C(=O)O)c1cc(C(=O)O)c(C(F)(F)F)cc1O.
What is the InChIKey of 5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid?
The InChIKey is QNBPRONNLCIASS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H8F3NO5/c11-10(12,13)5-2-6(15)4(7(14)9(18)19)1-3(5)8(16)17/h1-2,7,15H,14H2,(H,16,17)(H,18,19)/t7-/m0/s1.
What are the key properties of 5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid?
5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid has a molecular weight of 279.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-amino(carboxy)methyl]-4-hydroxy-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66513236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).