methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate

C14H19FN2O3 — CID 946613

IUPACmethyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccccc1F
InChIInChI=1S/C14H19FN2O3/c1-9(2)8-12(13(18)20-3)17-14(19)16-11-7-5-4-6-10(11)15/h4-7,9,12H,8H2,1-3H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyVELZLUPCWRUEPW-LBPRGKRZSA-N
MW282.31 g/mol
LogP2.53
Rot. Bonds5

About methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate

methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate (PubChem CID 946613) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate
PubChem CID946613
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Namemethyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccccc1F
InChIInChI=1S/C14H19FN2O3/c1-9(2)8-12(13(18)20-3)17-14(19)16-11-7-5-4-6-10(11)15/h4-7,9,12H,8H2,1-3H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyVELZLUPCWRUEPW-LBPRGKRZSA-N
XLogP2.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate (CID 946613) is methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccccc1F.
What is the InChIKey of methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate?
The InChIKey is VELZLUPCWRUEPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(2)8-12(13(18)20-3)17-14(19)16-11-7-5-4-6-10(11)15/h4-7,9,12H,8H2,1-3H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate?
methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate has a molecular weight of 282.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 946613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).