(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate

C14H18FN2O3- — CID 2011301

IUPAC(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)NCCc1ccc(F)cc1)C(=O)[O-]
InChIInChI=1S/C14H19FN2O3/c1-9(2)12(13(18)19)17-14(20)16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/p-1/t12-/m0/s1
InChIKeyCZOLZEOQUQOUQY-LBPRGKRZSA-M
MW281.31 g/mol
LogP0.44
Rot. Bonds6

About (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate

(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate (PubChem CID 2011301) has the molecular formula C14H18FN2O3- and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate
PubChem CID2011301
Molecular FormulaC14H18FN2O3-
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)NCCc1ccc(F)cc1)C(=O)[O-]
InChIInChI=1S/C14H19FN2O3/c1-9(2)12(13(18)19)17-14(20)16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/p-1/t12-/m0/s1
InChIKeyCZOLZEOQUQOUQY-LBPRGKRZSA-M
XLogP0.44
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-ethyl-2-[2-(4-fluorophenyl)ethylcarbamoylamino]propanamide
CID 36505869
(2R)-2-[2-(3,5-difluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009319
1-[2-(4-fluorophenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910401
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
1-[(1S)-1-(2-bromophenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 41134387
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
N-[2-(4-fluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60852875
2-(carbamoylamino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 18159154
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9210434
1-(2,2-dimethylpropyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 110754997
1-[2-(4-fluorophenyl)ethyl]-3-(methoxymethyl)urea
CID 110675926
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 108531969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate (CID 2011301) is (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate is CC(C)[C@H](NC(=O)NCCc1ccc(F)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate?
The InChIKey is CZOLZEOQUQOUQY-LBPRGKRZSA-M. The full InChI is InChI=1S/C14H19FN2O3/c1-9(2)12(13(18)19)17-14(20)16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/p-1/t12-/m0/s1.
What are the key properties of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate?
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate has a molecular weight of 281.31 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 2011301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).