methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate

C13H14F4N2O4 — CID 166849593

IUPACmethyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CN)c1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C13H14F4N2O4/c1-22-12(21)5-9(19-11(20)6-18)7-2-3-8(14)10(4-7)23-13(15,16)17/h2-4,9H,5-6,18H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyZYWWNKYHRVKWCK-VIFPVBQESA-N
MW338.26 g/mol
LogP1.40
Rot. Bonds6

About methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate

methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 166849593) has the molecular formula C13H14F4N2O4 and a molecular weight of 338.26 g/mol. Its IUPAC name is methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
PubChem CID166849593
Molecular FormulaC13H14F4N2O4
Molecular Weight338.26 g/mol
Exact Mass338.09
IUPAC Namemethyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CN)c1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C13H14F4N2O4/c1-22-12(21)5-9(19-11(20)6-18)7-2-3-8(14)10(4-7)23-13(15,16)17/h2-4,9H,5-6,18H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyZYWWNKYHRVKWCK-VIFPVBQESA-N
XLogP1.40
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
CID 157046783
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate
CID 166849504
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 166849501
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793
methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
CID 171241570
methyl 3-[(2-aminoacetyl)amino]-3-[4-(3-chlorophenyl)phenyl]propanoate;hydrochloride
CID 18518133
methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849280
methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 168802549
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate (CID 166849593) is methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate is COC(=O)C[C@H](NC(=O)CN)c1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is ZYWWNKYHRVKWCK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F4N2O4/c1-22-12(21)5-9(19-11(20)6-18)7-2-3-8(14)10(4-7)23-13(15,16)17/h2-4,9H,5-6,18H2,1H3,(H,19,20)/t9-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate?
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 338.26 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 166849593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).