tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline

C35H41N3O5 — CID 160750321

IUPACtert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline
SMILESC[C@@H](C(=O)Nc1cccc(OCc2ccccc2)c1)N(C)C(=O)OC(C)(C)C.Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H28N2O4.C13H13NO/c1-16(24(5)21(26)28-22(2,3)4)20(25)23-18-12-9-13-19(14-18)27-15-17-10-7-6-8-11-17;14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h6-14,16H,15H2,1-5H3,(H,23,25);1-9H,10,14H2/t16-;/m0./s1
InChIKeyRWSPGMNQOQBZAE-NTISSMGPSA-N
MW583.73 g/mol
LogP7.31
Rot. Bonds9

About tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline

tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline (PubChem CID 160750321) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline
PubChem CID160750321
Molecular FormulaC35H41N3O5
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline
SMILESC[C@@H](C(=O)Nc1cccc(OCc2ccccc2)c1)N(C)C(=O)OC(C)(C)C.Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H28N2O4.C13H13NO/c1-16(24(5)21(26)28-22(2,3)4)20(25)23-18-12-9-13-19(14-18)27-15-17-10-7-6-8-11-17;14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h6-14,16H,15H2,1-5H3,(H,23,25);1-9H,10,14H2/t16-;/m0./s1
InChIKeyRWSPGMNQOQBZAE-NTISSMGPSA-N
XLogP7.31
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(3-hydroxyanilino)-1-oxopropan-2-yl]-N-methylcarbamate
CID 90051746
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(3-phenylmethoxyphenyl)propanamide
CID 54789941
2-amino-2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 87958494
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
[(2R)-2-amino-3-oxo-3-(3-phenylmethoxyanilino)propyl] 2,2,2-trifluoroacetate
CID 135386519
2-[benzyl(methyl)amino]-N-(3-phenylmethoxyphenyl)acetamide
CID 54808615
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82224712
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline (CID 160750321) is tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline is C[C@@H](C(=O)Nc1cccc(OCc2ccccc2)c1)N(C)C(=O)OC(C)(C)C.Nc1cccc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline?
The InChIKey is RWSPGMNQOQBZAE-NTISSMGPSA-N. The full InChI is InChI=1S/C22H28N2O4.C13H13NO/c1-16(24(5)21(26)28-22(2,3)4)20(25)23-18-12-9-13-19(14-18)27-15-17-10-7-6-8-11-17;14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h6-14,16H,15H2,1-5H3,(H,23,25);1-9H,10,14H2/t16-;/m0./s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline?
tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline has a molecular weight of 583.73 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline is sourced from PubChem (CID 160750321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).