2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane

C19H21F2NO5 — CID 143027452

IUPAC2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane
SMILESCC.Cc1cc(-c2ccc(F)cc2F)cc(C(=O)NC(CO)C(=O)O)c1O
InChIInChI=1S/C17H15F2NO5.C2H6/c1-8-4-9(11-3-2-10(18)6-13(11)19)5-12(15(8)22)16(23)20-14(7-21)17(24)25;1-2/h2-6,14,21-22H,7H2,1H3,(H,20,23)(H,24,25);1-2H3
InChIKeyMIKWYRBKANFQHR-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.85
Rot. Bonds5

About 2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane

2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane (PubChem CID 143027452) has the molecular formula C19H21F2NO5 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane.

Molecular Properties

Compound Name2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane
PubChem CID143027452
Molecular FormulaC19H21F2NO5
Molecular Weight381.38 g/mol
Exact Mass381.14
IUPAC Name2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane
SMILESCC.Cc1cc(-c2ccc(F)cc2F)cc(C(=O)NC(CO)C(=O)O)c1O
InChIInChI=1S/C17H15F2NO5.C2H6/c1-8-4-9(11-3-2-10(18)6-13(11)19)5-12(15(8)22)16(23)20-14(7-21)17(24)25;1-2/h2-6,14,21-22H,7H2,1H3,(H,20,23)(H,24,25);1-2H3
InChIKeyMIKWYRBKANFQHR-UHFFFAOYSA-N
XLogP2.85
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodobenzoyl]amino]acetic acid
CID 11419087
(2R)-3-hydroxy-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid
CID 80749154
2-[(2,5-dichlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 43184020
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
2-[(4-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 24690745
2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
CID 656417
(2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821566
(2R)-4-amino-2-[(5-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 94994061
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane?
The IUPAC name of 2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane (CID 143027452) is 2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane.
What is the SMILES notation for 2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane?
The canonical SMILES for 2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane is CC.Cc1cc(-c2ccc(F)cc2F)cc(C(=O)NC(CO)C(=O)O)c1O.
What is the InChIKey of 2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane?
The InChIKey is MIKWYRBKANFQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5.C2H6/c1-8-4-9(11-3-2-10(18)6-13(11)19)5-12(15(8)22)16(23)20-14(7-21)17(24)25;1-2/h2-6,14,21-22H,7H2,1H3,(H,20,23)(H,24,25);1-2H3.
What are the key properties of 2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane?
2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane has a molecular weight of 381.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-difluorophenyl)-2-hydroxy-3-methylbenzoyl]amino]-3-hydroxypropanoic acid;ethane is sourced from PubChem (CID 143027452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).