methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H20FNO4 — CID 11070084

IUPACmethyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-7-5-6-8-11(10)16/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyUNDAJIRHCOOSOP-LBPRGKRZSA-N
MW297.33 g/mol
LogP2.43
Rot. Bonds4

About methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11070084) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11070084
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Namemethyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-7-5-6-8-11(10)16/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyUNDAJIRHCOOSOP-LBPRGKRZSA-N
XLogP2.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Acetyl-L-phenylalanine
CID 74839
Afalanine
CID 2000
2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
N-Acetyl-4-fluorophenylalanine
CID 2733295
tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6998013
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
Leu-Phe zwitterion
CID 6992309
N-Acetyl-2-fluoro-3-phenyl-DL-alanine
CID 99935
Aspartame zwitterion
CID 6992066
(-)-N-Acetylphenylalanine
CID 101184
peptide 30 [PMID: 27019010]
CID 11750118
CID 6993119
CID 6993119

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11070084) is methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UNDAJIRHCOOSOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-7-5-6-8-11(10)16/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 297.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11070084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).