ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate

C17H32N2O4S — CID 87560650

IUPACethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate
SMILESCCCC(=O)N(NCC(=O)CC)C(CSC(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H32N2O4S/c1-7-10-15(21)19(18-11-13(20)8-2)14(16(22)23-9-3)12-24-17(4,5)6/h14,18H,7-12H2,1-6H3
InChIKeyKNTNSAQFYPQRFK-UHFFFAOYSA-N
MW360.52 g/mol
LogP2.56
Rot. Bonds11

About ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate

ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate (PubChem CID 87560650) has the molecular formula C17H32N2O4S and a molecular weight of 360.52 g/mol. Its IUPAC name is ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate
PubChem CID87560650
Molecular FormulaC17H32N2O4S
Molecular Weight360.52 g/mol
Exact Mass360.21
IUPAC Nameethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate
SMILESCCCC(=O)N(NCC(=O)CC)C(CSC(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H32N2O4S/c1-7-10-15(21)19(18-11-13(20)8-2)14(16(22)23-9-3)12-24-17(4,5)6/h14,18H,7-12H2,1-6H3
InChIKeyKNTNSAQFYPQRFK-UHFFFAOYSA-N
XLogP2.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(tert-butylsulfanylmethyl)propanedioate
CID 57141018
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
diethyl (2R,3R)-2,3-bis(1,1-dimethoxyethoxy)butanedioate
CID 25110848
diethyl 2-(butanoylamino)propanedioate
CID 13130446
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
N-tert-butylbutanehydrazide
CID 70295637
diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate
CID 103021733
diethyl 2-[butanoyl(ethyl)amino]propanedioate
CID 175292831
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
ethyl 2-[(3-methoxy-3-oxopropyl)-methylamino]pentanoate
CID 83043139
CID 89328351
CID 89328351

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate?
The IUPAC name of ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate (CID 87560650) is ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate?
The canonical SMILES for ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate is CCCC(=O)N(NCC(=O)CC)C(CSC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate?
The InChIKey is KNTNSAQFYPQRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4S/c1-7-10-15(21)19(18-11-13(20)8-2)14(16(22)23-9-3)12-24-17(4,5)6/h14,18H,7-12H2,1-6H3.
What are the key properties of ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate?
ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate has a molecular weight of 360.52 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate is sourced from PubChem (CID 87560650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).