methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate

C22H26N2O2 — CID 102185593

IUPACmethyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN(C)[C@@H](CN(Cc1ccccc1)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C22H26N2O2/c1-4-15-23(2)21(22(25)26-3)18-24(16-19-11-7-5-8-12-19)17-20-13-9-6-10-14-20/h1,5-14,21H,15-18H2,2-3H3/t21-/m0/s1
InChIKeyAJPWOLBXNHMCDZ-NRFANRHFSA-N
MW350.46 g/mol
LogP2.80
Rot. Bonds9

About methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate

methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate (PubChem CID 102185593) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
PubChem CID102185593
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Namemethyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN(C)[C@@H](CN(Cc1ccccc1)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C22H26N2O2/c1-4-15-23(2)21(22(25)26-3)18-24(16-19-11-7-5-8-12-19)17-20-13-9-6-10-14-20/h1,5-14,21H,15-18H2,2-3H3/t21-/m0/s1
InChIKeyAJPWOLBXNHMCDZ-NRFANRHFSA-N
XLogP2.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
CID 51340336
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
methyl 2-[benzyl(methyl)amino]-3-formyloxypropanoate
CID 146267206
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate (CID 102185593) is methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate is C#CCN(C)[C@@H](CN(Cc1ccccc1)Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate?
The InChIKey is AJPWOLBXNHMCDZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-4-15-23(2)21(22(25)26-3)18-24(16-19-11-7-5-8-12-19)17-20-13-9-6-10-14-20/h1,5-14,21H,15-18H2,2-3H3/t21-/m0/s1.
What are the key properties of methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate?
methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate has a molecular weight of 350.46 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate is sourced from PubChem (CID 102185593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).