(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid

C15H21FN2O3 — CID 62985653

IUPAC(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)C(C)c1ccccc1F)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-9(2)13(14(19)20)17-15(21)18(4)10(3)11-7-5-6-8-12(11)16/h5-10,13H,1-4H3,(H,17,21)(H,19,20)/t10?,13-/m0/s1
InChIKeyNWTRQEZXXLXKLZ-HQVZTVAUSA-N
MW296.34 g/mol
LogP2.64
Rot. Bonds5

About (2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 62985653) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is (2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID62985653
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)C(C)c1ccccc1F)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-9(2)13(14(19)20)17-15(21)18(4)10(3)11-7-5-6-8-12(11)16/h5-10,13H,1-4H3,(H,17,21)(H,19,20)/t10?,13-/m0/s1
InChIKeyNWTRQEZXXLXKLZ-HQVZTVAUSA-N
XLogP2.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010281
2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid
CID 65226301
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
CID 55910328
N-[1-(2-fluorophenyl)ethyl]-N-methylbut-2-enamide
CID 112725705
N-[1-(2-fluorophenyl)ethyl]-N-methyl-2-(methylamino)acetamide
CID 60939648
2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984247
1-[1-(2-fluorophenyl)ethyl]-1-methyl-3-(2-propan-2-yloxyphenyl)urea
CID 87009755
2-amino-N-[2-[1-(2-fluorophenyl)ethyl-methylamino]-2-oxoethyl]acetamide
CID 54870514
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
N-[3-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-4-methoxyphenyl]acetamide
CID 55817029
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426
N-[1-[1-(2-fluorophenyl)ethyl-methylamino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110013976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 62985653) is (2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N(C)C(C)c1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is NWTRQEZXXLXKLZ-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-9(2)13(14(19)20)17-15(21)18(4)10(3)11-7-5-6-8-12(11)16/h5-10,13H,1-4H3,(H,17,21)(H,19,20)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 62985653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).