methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride

C20H29Cl2N3O2 — CID 11069700

IUPACmethyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride
SMILESC[NH2+]C[C@H](C[NH2+]Cc1cccc(C)c1)NC(=O)OCc1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C20H27N3O2.2ClH/c1-16-7-6-10-18(11-16)12-22-14-19(13-21-2)23-20(24)25-15-17-8-4-3-5-9-17;;/h3-11,19,21-22H,12-15H2,1-2H3,(H,23,24);2*1H/t19-;;/m1../s1
InChIKeyYRAJTGMZHJXTDN-JQDLGSOUSA-N
MW414.38 g/mol
LogP-5.45
Rot. Bonds9

About methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride

methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride (PubChem CID 11069700) has the molecular formula C20H29Cl2N3O2 and a molecular weight of 414.38 g/mol. Its IUPAC name is methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride.

Molecular Properties

Compound Namemethyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride
PubChem CID11069700
Molecular FormulaC20H29Cl2N3O2
Molecular Weight414.38 g/mol
Exact Mass413.16
IUPAC Namemethyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride
SMILESC[NH2+]C[C@H](C[NH2+]Cc1cccc(C)c1)NC(=O)OCc1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C20H27N3O2.2ClH/c1-16-7-6-10-18(11-16)12-22-14-19(13-21-2)23-20(24)25-15-17-8-4-3-5-9-17;;/h3-11,19,21-22H,12-15H2,1-2H3,(H,23,24);2*1H/t19-;;/m1../s1
InChIKeyYRAJTGMZHJXTDN-JQDLGSOUSA-N
XLogP-5.45
TPSA71.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 5-5.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride with MolForge

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Related Compounds

2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
phenylmethoxycarbonylamino 3-methylbenzoate
CID 174511034
benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
CID 172774229
S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
CID 100973313
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[1-[5-(3-methylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]ethyl]carbamate
CID 164560484
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530

Frequently Asked Questions

What is the IUPAC name of methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride?
The IUPAC name of methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride (CID 11069700) is methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride.
What is the SMILES notation for methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride?
The canonical SMILES for methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride is C[NH2+]C[C@H](C[NH2+]Cc1cccc(C)c1)NC(=O)OCc1ccccc1.[Cl-].[Cl-].
What is the InChIKey of methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride?
The InChIKey is YRAJTGMZHJXTDN-JQDLGSOUSA-N. The full InChI is InChI=1S/C20H27N3O2.2ClH/c1-16-7-6-10-18(11-16)12-22-14-19(13-21-2)23-20(24)25-15-17-8-4-3-5-9-17;;/h3-11,19,21-22H,12-15H2,1-2H3,(H,23,24);2*1H/t19-;;/m1../s1.
What are the key properties of methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride?
methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride has a molecular weight of 414.38 g/mol, XLogP of -5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2R)-3-[(3-methylphenyl)methylazaniumyl]-2-(phenylmethoxycarbonylamino)propyl]azanium dichloride is sourced from PubChem (CID 11069700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).