(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid

C14H19FN2O3 — CID 664542

IUPAC(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
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)/t12-/m0/s1
InChIKeyCZOLZEOQUQOUQY-LBPRGKRZSA-N
MW282.31 g/mol
LogP1.78
Rot. Bonds6

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

(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 664542) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID664542
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
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)/t12-/m0/s1
InChIKeyCZOLZEOQUQOUQY-LBPRGKRZSA-N
XLogP1.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

L-Phenylalanyl-L-alanine
CID 5488196
Val-Phe
CID 6993120
Phe-Val
CID 7359122
L-Phenylalanyl-L-leucine
CID 76808
Leu-phe
CID 6992310
N-Carbamoylphenylalanine
CID 446054
N-Acetyl-4-fluorophenylalanine
CID 2733295
Isoleucylphenylalanine
CID 435728
N-Acetyl-2-fluoro-3-phenyl-DL-alanine
CID 99935
Leucylphenylalanine
CID 259325
L-[(N-Hydroxyamino)Carbonyl]Phenylalanine
CID 446056
N-(azepan-1-ylcarbonyl)-L-phenylalanine
CID 941740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid (CID 664542) is (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid 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-methylbutanoic acid?
The InChIKey is CZOLZEOQUQOUQY-LBPRGKRZSA-N. 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)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 664542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).