methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate

C25H24N2O2 — CID 101435664

IUPACmethyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)c1cc(-c2ccccc2)n2ccccc12
InChIInChI=1S/C25H24N2O2/c1-19(25(28)29-2)27(18-20-11-5-3-6-12-20)24-17-23(21-13-7-4-8-14-21)26-16-10-9-15-22(24)26/h3-17,19H,18H2,1-2H3/t19-/m0/s1
InChIKeyLIVFSVQBVKUJFO-IBGZPJMESA-N
MW384.48 g/mol
LogP5.17
Rot. Bonds6

About methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate

methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate (PubChem CID 101435664) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate
PubChem CID101435664
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Namemethyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccccc1)c1cc(-c2ccccc2)n2ccccc12
InChIInChI=1S/C25H24N2O2/c1-19(25(28)29-2)27(18-20-11-5-3-6-12-20)24-17-23(21-13-7-4-8-14-21)26-16-10-9-15-22(24)26/h3-17,19H,18H2,1-2H3/t19-/m0/s1
InChIKeyLIVFSVQBVKUJFO-IBGZPJMESA-N
XLogP5.17
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]-3-phenylpropanoate
CID 101435665
methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 101250236
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
methyl 2-methyl-3-phenylpropanoate
CID 11105919
1,5-bis(3-phenylindolizin-1-yl)pentan-3-one
CID 174585238
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
methyl 2-(N-aminoanilino)propanoate
CID 11159863
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 71905565
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate (CID 101435664) is methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate is COC(=O)[C@H](C)N(Cc1ccccc1)c1cc(-c2ccccc2)n2ccccc12.
What is the InChIKey of methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate?
The InChIKey is LIVFSVQBVKUJFO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N2O2/c1-19(25(28)29-2)27(18-20-11-5-3-6-12-20)24-17-23(21-13-7-4-8-14-21)26-16-10-9-15-22(24)26/h3-17,19H,18H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate?
methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate has a molecular weight of 384.48 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate is sourced from PubChem (CID 101435664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).