(2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid

C10H9F4NO4 — CID 10016658

IUPAC(2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1c(F)c(F)c([C@H](O)[C@@H](N)C(=O)O)c(F)c1F
InChIInChI=1S/C10H9F4NO4/c1-19-9-5(13)3(11)2(4(12)6(9)14)8(16)7(15)10(17)18/h7-8,16H,15H2,1H3,(H,17,18)/t7-,8+/m1/s1
InChIKeyXDSHRQMACQAICK-SFYZADRCSA-N
MW283.18 g/mol
LogP0.70
Rot. Bonds4

About (2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid

(2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid (PubChem CID 10016658) has the molecular formula C10H9F4NO4 and a molecular weight of 283.18 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid
PubChem CID10016658
Molecular FormulaC10H9F4NO4
Molecular Weight283.18 g/mol
Exact Mass283.05
IUPAC Name(2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1c(F)c(F)c([C@H](O)[C@@H](N)C(=O)O)c(F)c1F
InChIInChI=1S/C10H9F4NO4/c1-19-9-5(13)3(11)2(4(12)6(9)14)8(16)7(15)10(17)18/h7-8,16H,15H2,1H3,(H,17,18)/t7-,8+/m1/s1
InChIKeyXDSHRQMACQAICK-SFYZADRCSA-N
XLogP0.70
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[3-[amino(carboxy)methyl]-2-carbamoyl-4,5-difluoro-6-methoxyphenyl]astatine
CID 178095758
(1R)-1-(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diamine
CID 66517791
(1S)-1-(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diamine
CID 66517790
methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 72796767
2-amino-3-(6-fluoro-2,3-dimethylphenyl)-3-hydroxypropanoic acid
CID 138520335
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
2-(1,4-dihydroxybutyl)-3,4,6-trifluoro-5-methoxybenzoic acid
CID 123170736
2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 66207167
2-(3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117310475
1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene
CID 174395450
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of (2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid (CID 10016658) is (2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid is COc1c(F)c(F)c([C@H](O)[C@@H](N)C(=O)O)c(F)c1F.
What is the InChIKey of (2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is XDSHRQMACQAICK-SFYZADRCSA-N. The full InChI is InChI=1S/C10H9F4NO4/c1-19-9-5(13)3(11)2(4(12)6(9)14)8(16)7(15)10(17)18/h7-8,16H,15H2,1H3,(H,17,18)/t7-,8+/m1/s1.
What are the key properties of (2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid?
(2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 283.18 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-hydroxy-3-(2,3,5,6-tetrafluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 10016658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).