tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate

C25H35N3O4 — CID 66941322

IUPACtert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)C(N)c1ccc(CNCCCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)32-23(29)22(26)21-13-11-19(12-14-21)17-27-15-7-8-16-28-24(30)31-18-20-9-5-4-6-10-20/h4-6,9-14,22,27H,7-8,15-18,26H2,1-3H3,(H,28,30)
InChIKeyKKROADUOFHIXCK-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.82
Rot. Bonds11

About tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate

tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate (PubChem CID 66941322) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate
PubChem CID66941322
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)C(N)c1ccc(CNCCCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)32-23(29)22(26)21-13-11-19(12-14-21)17-27-15-7-8-16-28-24(30)31-18-20-9-5-4-6-10-20/h4-6,9-14,22,27H,7-8,15-18,26H2,1-3H3,(H,28,30)
InChIKeyKKROADUOFHIXCK-UHFFFAOYSA-N
XLogP3.82
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
CID 11234845
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate (CID 66941322) is tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate is CC(C)(C)OC(=O)C(N)c1ccc(CNCCCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate?
The InChIKey is KKROADUOFHIXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-25(2,3)32-23(29)22(26)21-13-11-19(12-14-21)17-27-15-7-8-16-28-24(30)31-18-20-9-5-4-6-10-20/h4-6,9-14,22,27H,7-8,15-18,26H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate?
tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate has a molecular weight of 441.57 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate is sourced from PubChem (CID 66941322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).