methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate

C16H19FN2O3 — CID 87373663

IUPACmethyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate
SMILESC#CCN(C)CC(=O)N[C@@H](CC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3/c1-4-9-19(2)11-15(20)18-14(10-16(21)22-3)12-5-7-13(17)8-6-12/h1,5-8,14H,9-11H2,2-3H3,(H,18,20)/t14-/m0/s1
InChIKeyZCDXYVBATYTPLC-AWEZNQCLSA-N
MW306.34 g/mol
LogP1.11
Rot. Bonds7

About methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate

methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate (PubChem CID 87373663) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate
PubChem CID87373663
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Namemethyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate
SMILESC#CCN(C)CC(=O)N[C@@H](CC(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3/c1-4-9-19(2)11-15(20)18-14(10-16(21)22-3)12-5-7-13(17)8-6-12/h1,5-8,14H,9-11H2,2-3H3,(H,18,20)/t14-/m0/s1
InChIKeyZCDXYVBATYTPLC-AWEZNQCLSA-N
XLogP1.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl (3R)-3-(4-fluorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 51967900
methyl 3-[3-(4-fluorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoate
CID 134015771
methyl 3-(4-fluorophenyl)-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate
CID 55995564
methyl 3-[[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 17414893
methyl (3S)-3-[[2-[but-3-ynyl(methyl)amino]acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 95769163
methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate
CID 55608334
methyl 3-(4-fluorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 71685310
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994917
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 95581147
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110899211

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate (CID 87373663) is methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate is C#CCN(C)CC(=O)N[C@@H](CC(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate?
The InChIKey is ZCDXYVBATYTPLC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-4-9-19(2)11-15(20)18-14(10-16(21)22-3)12-5-7-13(17)8-6-12/h1,5-8,14H,9-11H2,2-3H3,(H,18,20)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate?
methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate has a molecular weight of 306.34 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-fluorophenyl)-3-[[2-[methyl(prop-2-ynyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 87373663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).