(2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid

C15H19N3O4 — CID 97193852

IUPAC(2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
SMILESCOCc1cccc([C@@H](C(=O)O)N(C)Cc2nnc(C)o2)c1
InChIInChI=1S/C15H19N3O4/c1-10-16-17-13(22-10)8-18(2)14(15(19)20)12-6-4-5-11(7-12)9-21-3/h4-7,14H,8-9H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyKCSJNULSJNWRIH-AWEZNQCLSA-N
MW305.33 g/mol
LogP1.78
Rot. Bonds7

About (2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid

(2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid (PubChem CID 97193852) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
PubChem CID97193852
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
SMILESCOCc1cccc([C@@H](C(=O)O)N(C)Cc2nnc(C)o2)c1
InChIInChI=1S/C15H19N3O4/c1-10-16-17-13(22-10)8-18(2)14(15(19)20)12-6-4-5-11(7-12)9-21-3/h4-7,14H,8-9H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyKCSJNULSJNWRIH-AWEZNQCLSA-N
XLogP1.78
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid?
The IUPAC name of (2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid (CID 97193852) is (2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid?
The canonical SMILES for (2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid is COCc1cccc([C@@H](C(=O)O)N(C)Cc2nnc(C)o2)c1.
What is the InChIKey of (2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid?
The InChIKey is KCSJNULSJNWRIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-10-16-17-13(22-10)8-18(2)14(15(19)20)12-6-4-5-11(7-12)9-21-3/h4-7,14H,8-9H2,1-3H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid?
(2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid has a molecular weight of 305.33 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(methoxymethyl)phenyl]-2-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 97193852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).