tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate

C19H29N3O5 — CID 142973690

IUPACtert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NCCC(NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C19H29N3O5/c1-5-26-17(24)20-12-11-15(22-18(25)27-19(2,3)4)16(23)21-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,20,24)(H,21,23)(H,22,25)
InChIKeyHWANCVFTHGICDA-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.33
Rot. Bonds8

About tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate (PubChem CID 142973690) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
PubChem CID142973690
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nametert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NCCC(NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C19H29N3O5/c1-5-26-17(24)20-12-11-15(22-18(25)27-19(2,3)4)16(23)21-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,20,24)(H,21,23)(H,22,25)
InChIKeyHWANCVFTHGICDA-UHFFFAOYSA-N
XLogP2.33
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
CID 66879237
benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 118411607
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
ethyl N-[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 53344986
(4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 58671512
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
CID 102730645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate (CID 142973690) is tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate is CCOC(=O)NCCC(NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate?
The InChIKey is HWANCVFTHGICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-5-26-17(24)20-12-11-15(22-18(25)27-19(2,3)4)16(23)21-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,20,24)(H,21,23)(H,22,25).
What are the key properties of tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate has a molecular weight of 379.46 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142973690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).