methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate

C24H23N3O2 — CID 44547030

IUPACmethyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C24H23N3O2/c1-17(24(28)29-2)23(27-14-13-25-16-27)19-8-10-21(11-9-19)26-22-12-7-18-5-3-4-6-20(18)15-22/h3-17,23,26H,1-2H3/t17-,23+/m0/s1
InChIKeyUJBIWWFQIGDZPI-GAJHUEQPSA-N
MW385.47 g/mol
LogP5.18
Rot. Bonds6

About methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate

methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (PubChem CID 44547030) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
PubChem CID44547030
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Namemethyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C24H23N3O2/c1-17(24(28)29-2)23(27-14-13-25-16-27)19-8-10-21(11-9-19)26-22-12-7-18-5-3-4-6-20(18)15-22/h3-17,23,26H,1-2H3/t17-,23+/m0/s1
InChIKeyUJBIWWFQIGDZPI-GAJHUEQPSA-N
XLogP5.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The IUPAC name of methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (CID 44547030) is methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The canonical SMILES for methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is COC(=O)[C@@H](C)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1.
What is the InChIKey of methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The InChIKey is UJBIWWFQIGDZPI-GAJHUEQPSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-17(24(28)29-2)23(27-14-13-25-16-27)19-8-10-21(11-9-19)26-22-12-7-18-5-3-4-6-20(18)15-22/h3-17,23,26H,1-2H3/t17-,23+/m0/s1.
What are the key properties of methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate has a molecular weight of 385.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is sourced from PubChem (CID 44547030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).