tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C15H29N3O4 — CID 10947006

IUPACtert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC[C@H](C)N(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O4/c1-9-10(2)18(13(20)22-15(6,7)8)11(16)17-12(19)21-14(3,4)5/h10H,9H2,1-8H3,(H2,16,17,19)/t10-/m0/s1
InChIKeyDZEZPZZZOYMZDK-JTQLQIEISA-N
MW315.41 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 10947006) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID10947006
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Nametert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC[C@H](C)N(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O4/c1-9-10(2)18(13(20)22-15(6,7)8)11(16)17-12(19)21-14(3,4)5/h10H,9H2,1-8H3,(H2,16,17,19)/t10-/m0/s1
InChIKeyDZEZPZZZOYMZDK-JTQLQIEISA-N
XLogP3.27
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11824372
tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 25185789
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 68781592
2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetic acid
CID 19066898
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90688542
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 57187830
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
CID 11034862
tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
tert-butyl N-(1-aminopropan-2-ylidene)carbamate
CID 154034661

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 10947006) is tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC[C@H](C)N(C(=O)OC(C)(C)C)/C(N)=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is DZEZPZZZOYMZDK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H29N3O4/c1-9-10(2)18(13(20)22-15(6,7)8)11(16)17-12(19)21-14(3,4)5/h10H,9H2,1-8H3,(H2,16,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 315.41 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 10947006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).