methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate

C27H21NO3 — CID 102461690

IUPACmethyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
SMILESCOC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C#Cc1ccc2ccccc2c1
InChIInChI=1S/C27H21NO3/c1-31-27(30)25(18-20-11-14-22-7-3-5-9-24(22)17-20)28-26(29)15-12-19-10-13-21-6-2-4-8-23(21)16-19/h2-11,13-14,16-17,25H,18H2,1H3,(H,28,29)
InChIKeyLMUNVDFQFWRWNA-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.24
Rot. Bonds4

About methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate

methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate (PubChem CID 102461690) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
PubChem CID102461690
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Namemethyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
SMILESCOC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C#Cc1ccc2ccccc2c1
InChIInChI=1S/C27H21NO3/c1-31-27(30)25(18-20-11-14-22-7-3-5-9-24(22)17-20)28-26(29)15-12-19-10-13-21-6-2-4-8-23(21)16-19/h2-11,13-14,16-17,25H,18H2,1H3,(H,28,29)
InChIKeyLMUNVDFQFWRWNA-UHFFFAOYSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
methyl (2R)-2-[(4-benzoylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanoate
CID 149490898
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239
methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate
CID 68943123
cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 87927155
methyl 3-amino-2-hydroxy-4-naphthalen-2-ylbutanoate
CID 154647583
methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate
CID 147583826
methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate
CID 67187942
N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
butyl (2S)-2-acetamido-3-naphthalen-2-ylpropanoate
CID 102138109

Frequently Asked Questions

What is the IUPAC name of methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate?
The IUPAC name of methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate (CID 102461690) is methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate.
What is the SMILES notation for methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate?
The canonical SMILES for methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate is COC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C#Cc1ccc2ccccc2c1.
What is the InChIKey of methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate?
The InChIKey is LMUNVDFQFWRWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c1-31-27(30)25(18-20-11-14-22-7-3-5-9-24(22)17-20)28-26(29)15-12-19-10-13-21-6-2-4-8-23(21)16-19/h2-11,13-14,16-17,25H,18H2,1H3,(H,28,29).
What are the key properties of methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate?
methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate has a molecular weight of 407.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate is sourced from PubChem (CID 102461690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).