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

C14H19FN2O3 — CID 79010506

IUPAC(2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N(C)Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-5-4-6-11(15)7-10/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyWYQLLQRXZHUWLP-GFCCVEGCSA-N
MW282.31 g/mol
LogP2.08
Rot. Bonds5

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

(2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 79010506) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is (2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID79010506
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name(2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N(C)Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-5-4-6-11(15)7-10/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyWYQLLQRXZHUWLP-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

3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009414
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686189
2-chloro-N-[(3-fluorophenyl)methyl-methylcarbamoyl]propanamide
CID 43328957
(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010281
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189481
2-amino-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 43211988
2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179409
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
3-[[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911679

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 79010506) is (2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)N(C)Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is WYQLLQRXZHUWLP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(2)12(13(18)19)16-14(20)17(3)8-10-5-4-6-11(15)7-10/h4-7,9,12H,8H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(3-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-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79010506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).