(2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid

C12H13FN2O4 — CID 107821566

IUPAC(2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
SMILESCc1cc(F)ccc1C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H13FN2O4/c1-6-4-7(13)2-3-8(6)11(17)15-9(12(18)19)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t9-/m1/s1
InChIKeyISICWQPLAAVHCW-SECBINFHSA-N
MW268.24 g/mol
LogP0.19
Rot. Bonds5

About (2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid

(2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid (PubChem CID 107821566) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is (2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
PubChem CID107821566
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name(2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
SMILESCc1cc(F)ccc1C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H13FN2O4/c1-6-4-7(13)2-3-8(6)11(17)15-9(12(18)19)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t9-/m1/s1
InChIKeyISICWQPLAAVHCW-SECBINFHSA-N
XLogP0.19
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(5-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 94994061
4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114029156
(2R)-4-amino-2-[(2-fluoro-4-methylbenzoyl)amino]-4-oxobutanoic acid
CID 107821559
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-4-methylpentanoate
CID 115745150
2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
(2R)-4-amino-2-[(4-methylthiophene-3-carbonyl)amino]-4-oxobutanoic acid
CID 107821224
4-fluoro-2-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 115745769
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid (CID 107821566) is (2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid is Cc1cc(F)ccc1C(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is ISICWQPLAAVHCW-SECBINFHSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-6-4-7(13)2-3-8(6)11(17)15-9(12(18)19)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 268.24 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(4-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107821566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).