(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

C14H19FN2O3 — CID 79010281

IUPAC(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N(C)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-6-4-5-7-11(10)15/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyDZWBXBKXJNJCNY-GFCCVEGCSA-N
MW282.31 g/mol
LogP2.08
Rot. Bonds5

About (2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 79010281) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is (2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID79010281
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N(C)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-6-4-5-7-11(10)15/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyDZWBXBKXJNJCNY-GFCCVEGCSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 78971015
1-[(2-fluorophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 115575226
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61417870
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 61413250
(2S)-2-acetamido-N-[(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 31138547
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344
(2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010506
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 62985653
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638125
2-[[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]propanoic acid
CID 43466993

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 79010281) is (2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)N(C)Cc1ccccc1F)C(=O)O.
What is the InChIKey of (2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is DZWBXBKXJNJCNY-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-6-4-5-7-11(10)15/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79010281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).