(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C14H19FN2O3 — CID 61190553

IUPAC(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1F
InChIInChI=1S/C14H19FN2O3/c1-8-5-6-9(7-10(8)15)16-13(20)17-11(12(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1
InChIKeyKEBYPETZTXPRAO-LLVKDONJSA-N
MW282.31 g/mol
LogP2.75
Rot. Bonds3

About (2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61190553) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID61190553
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1F
InChIInChI=1S/C14H19FN2O3/c1-8-5-6-9(7-10(8)15)16-13(20)17-11(12(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1
InChIKeyKEBYPETZTXPRAO-LLVKDONJSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592
4-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-2-fluorobenzamide
CID 102561077
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61339526
3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668647
(2R)-3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoylamino]butanoic acid
CID 103928206
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927435
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
2-[(4-ethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190716
(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926816

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 61190553) is (2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is Cc1ccc(NC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1F.
What is the InChIKey of (2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is KEBYPETZTXPRAO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-8-5-6-9(7-10(8)15)16-13(20)17-11(12(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1.
What are the key properties of (2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61190553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).