tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate

C16H25N3O3 — CID 102730645

IUPACtert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(NCc1ccccc1)C(N)=O
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)18-10-9-13(14(17)20)19-11-12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3,(H2,17,20)(H,18,21)
InChIKeyUKFTXHQYKPNDMF-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.54
Rot. Bonds7

About tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate

tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate (PubChem CID 102730645) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
PubChem CID102730645
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(NCc1ccccc1)C(N)=O
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)18-10-9-13(14(17)20)19-11-12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3,(H2,17,20)(H,18,21)
InChIKeyUKFTXHQYKPNDMF-UHFFFAOYSA-N
XLogP1.54
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride
CID 146216460
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
tert-butyl N-[4-amino-3-(2-chloroanilino)-4-oxobutyl]carbamate
CID 102730660
2-(benzylamino)-4,4-dimethylpentanamide
CID 62949870
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
2-(benzylamino)-5,5,5-trifluoropentanamide
CID 67121979
tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842
(2S)-2-(benzylamino)butanamide
CID 131998527

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate (CID 102730645) is tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCC(NCc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate?
The InChIKey is UKFTXHQYKPNDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)18-10-9-13(14(17)20)19-11-12-7-5-4-6-8-12/h4-8,13,19H,9-11H2,1-3H3,(H2,17,20)(H,18,21).
What are the key properties of tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate?
tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate is sourced from PubChem (CID 102730645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).