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

C14H17F3N2O3 — CID 157046783

IUPACmethyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CN)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3/c1-8-3-4-9(5-10(8)14(15,16)17)11(6-13(21)22-2)19-12(20)7-18/h3-5,11H,6-7,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyPYRQPOLCIBEIMF-NSHDSACASA-N
MW318.30 g/mol
LogP1.69
Rot. Bonds5

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

methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 157046783) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
PubChem CID157046783
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Namemethyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CN)c1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3/c1-8-3-4-9(5-10(8)14(15,16)17)11(6-13(21)22-2)19-12(20)7-18/h3-5,11H,6-7,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyPYRQPOLCIBEIMF-NSHDSACASA-N
XLogP1.69
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]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

methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 166849593
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 (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849280
methyl 3-[(2-aminoacetyl)amino]-3-[4-(3-chlorophenyl)phenyl]propanoate;hydrochloride
CID 18518133
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate
CID 18518025
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate (CID 157046783) is methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@H](NC(=O)CN)c1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is PYRQPOLCIBEIMF-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-8-3-4-9(5-10(8)14(15,16)17)11(6-13(21)22-2)19-12(20)7-18/h3-5,11H,6-7,18H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate?
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 318.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 157046783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).