ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate

C13H28N4O5S — CID 119035476

IUPACethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)NCCNS(=O)(=O)NC(C)C)C(C)C
InChIInChI=1S/C13H28N4O5S/c1-6-22-13(19)16-11(9(2)3)12(18)14-7-8-15-23(20,21)17-10(4)5/h9-11,15,17H,6-8H2,1-5H3,(H,14,18)(H,16,19)
InChIKeyDAOGICTVMPOTBV-UHFFFAOYSA-N
MW352.46 g/mol
LogP-0.29
Rot. Bonds10

About ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate

ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate (PubChem CID 119035476) has the molecular formula C13H28N4O5S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate
PubChem CID119035476
Molecular FormulaC13H28N4O5S
Molecular Weight352.46 g/mol
Exact Mass352.18
IUPAC Nameethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)NCCNS(=O)(=O)NC(C)C)C(C)C
InChIInChI=1S/C13H28N4O5S/c1-6-22-13(19)16-11(9(2)3)12(18)14-7-8-15-23(20,21)17-10(4)5/h9-11,15,17H,6-8H2,1-5H3,(H,14,18)(H,16,19)
InChIKeyDAOGICTVMPOTBV-UHFFFAOYSA-N
XLogP-0.29
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59090885
ethyl N-[(2R)-3-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029169
ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029166
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-(2-methyl-4-oxohexan-3-yl)carbamate
CID 90967587
ethyl N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 42958750
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592
ethyl (3S)-3-[[(15S)-15-(ethoxycarbonylamino)-16-methyl-14-oxoheptadecyl]carbamoyl]-4-methylpentanoate
CID 160961369
ethyl N-[2-[[(2R)-2-propan-2-ylsulfonylpropanoyl]amino]ethyl]carbamate
CID 97029196
ethyl N-[2-[[(2S)-2-propan-2-ylsulfonylpropanoyl]amino]ethyl]carbamate
CID 97029197
ethyl N-[1-[3-(2-fluorophenoxy)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46456848
ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46427219

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate?
The IUPAC name of ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate (CID 119035476) is ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate is CCOC(=O)NC(C(=O)NCCNS(=O)(=O)NC(C)C)C(C)C.
What is the InChIKey of ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate?
The InChIKey is DAOGICTVMPOTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O5S/c1-6-22-13(19)16-11(9(2)3)12(18)14-7-8-15-23(20,21)17-10(4)5/h9-11,15,17H,6-8H2,1-5H3,(H,14,18)(H,16,19).
What are the key properties of ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate?
ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate has a molecular weight of 352.46 g/mol, XLogP of -0.29, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-methyl-1-oxo-1-[2-(propan-2-ylsulfamoylamino)ethylamino]butan-2-yl]carbamate is sourced from PubChem (CID 119035476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).