tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate

C25H33N3O4 — CID 69108648

IUPACtert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
SMILESCN(C)C(=O)C(Cc1ccc(-c2ccc(CCC(N)=O)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(31)27-21(23(30)28(4)5)16-18-8-13-20(14-9-18)19-11-6-17(7-12-19)10-15-22(26)29/h6-9,11-14,21H,10,15-16H2,1-5H3,(H2,26,29)(H,27,31)
InChIKeyWTRVLXYNMFUELO-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.30
Rot. Bonds8

About tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 69108648) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID69108648
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
SMILESCN(C)C(=O)C(Cc1ccc(-c2ccc(CCC(N)=O)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(31)27-21(23(30)28(4)5)16-18-8-13-20(14-9-18)19-11-6-17(7-12-19)10-15-22(26)29/h6-9,11-14,21H,10,15-16H2,1-5H3,(H2,26,29)(H,27,31)
InChIKeyWTRVLXYNMFUELO-UHFFFAOYSA-N
XLogP3.30
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(dimethylamino)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamate
CID 72551664
tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate
CID 72551666
3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
CID 59751096
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid
CID 69205989
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
3-[2-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
CID 69129073
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
sodium (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 102146078
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate (CID 69108648) is tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate is CN(C)C(=O)C(Cc1ccc(-c2ccc(CCC(N)=O)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is WTRVLXYNMFUELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(2,3)32-24(31)27-21(23(30)28(4)5)16-18-8-13-20(14-9-18)19-11-6-17(7-12-19)10-15-22(26)29/h6-9,11-14,21H,10,15-16H2,1-5H3,(H2,26,29)(H,27,31).
What are the key properties of tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69108648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).