methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate

C14H17F3N2O4 — CID 166849504

IUPACmethyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CN)c1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O4/c1-22-10-4-8(3-9(5-10)14(15,16)17)11(6-13(21)23-2)19-12(20)7-18/h3-5,11H,6-7,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyJUTJMQUTYKCBNH-NSHDSACASA-N
MW334.29 g/mol
LogP1.39
Rot. Bonds6

About methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate

methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 166849504) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate
PubChem CID166849504
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Namemethyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CN)c1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O4/c1-22-10-4-8(3-9(5-10)14(15,16)17)11(6-13(21)23-2)19-12(20)7-18/h3-5,11H,6-7,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyJUTJMQUTYKCBNH-NSHDSACASA-N
XLogP1.39
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 166849501
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
CID 157046783
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 166849593
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117443815
methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351334
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208362
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate
CID 86603441

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate (CID 166849504) is methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@H](NC(=O)CN)c1cc(OC)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is JUTJMQUTYKCBNH-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-22-10-4-8(3-9(5-10)14(15,16)17)11(6-13(21)23-2)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-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate?
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 334.29 g/mol, XLogP of 1.39, 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-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 166849504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).