methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate

C13H17FN2O3 — CID 663712

IUPACmethyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C
InChIInChI=1S/C13H17FN2O3/c1-8(2)11(12(17)19-3)16-13(18)15-10-7-5-4-6-9(10)14/h4-8,11H,1-3H3,(H2,15,16,18)/t11-/m0/s1
InChIKeyZFSNEZVOCKNCQD-NSHDSACASA-N
MW268.29 g/mol
LogP2.14
Rot. Bonds4

About methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate (PubChem CID 663712) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate
PubChem CID663712
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C
InChIInChI=1S/C13H17FN2O3/c1-8(2)11(12(17)19-3)16-13(18)15-10-7-5-4-6-9(10)14/h4-8,11H,1-3H3,(H2,15,16,18)/t11-/m0/s1
InChIKeyZFSNEZVOCKNCQD-NSHDSACASA-N
XLogP2.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate (CID 663712) is methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate?
The InChIKey is ZFSNEZVOCKNCQD-NSHDSACASA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(2)11(12(17)19-3)16-13(18)15-10-7-5-4-6-9(10)14/h4-8,11H,1-3H3,(H2,15,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate has a molecular weight of 268.29 g/mol, XLogP of 2.14, 4 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]-3-methylbutanoate is sourced from PubChem (CID 663712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).