ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate

C16H32N2O4 — CID 107445554

IUPACethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate
SMILESCCOC(=O)CCNCCN(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32N2O4/c1-8-21-13(19)9-10-17-11-12-18(15(2,3)4)14(20)22-16(5,6)7/h17H,8-12H2,1-7H3
InChIKeyLRSHPXAOIRJPAE-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.56
Rot. Bonds7

About ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate

ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate (PubChem CID 107445554) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate
PubChem CID107445554
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Nameethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate
SMILESCCOC(=O)CCNCCN(C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32N2O4/c1-8-21-13(19)9-10-17-11-12-18(15(2,3)4)14(20)22-16(5,6)7/h17H,8-12H2,1-7H3
InChIKeyLRSHPXAOIRJPAE-UHFFFAOYSA-N
XLogP2.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(4-amino-4-oxobutyl)amino]ethyl]-N-tert-butylcarbamate
CID 107445309
tert-butyl N-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]carbamate
CID 107444446
tert-butyl N-tert-butyl-N-[2-[[3-(cyclopropylamino)-3-oxopropyl]amino]ethyl]carbamate
CID 107445831
tert-butyl N-tert-butyl-N-[2-(cyclopropylmethylamino)ethyl]carbamate
CID 107444454
tert-butyl N-tert-butyl-N-[2-(2-methylsulfonylethylamino)ethyl]carbamate
CID 107445324
tert-butyl N-tert-butyl-N-[2-(tert-butylamino)ethyl]carbamate
CID 107444428
tert-butyl N-tert-butyl-N-[2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]carbamate
CID 106144990
tert-butyl N-tert-butyl-N-[2-(3-ethylpentan-3-ylamino)ethyl]carbamate
CID 107445746
tert-butyl N-tert-butyl-N-[2-[(5-hydroxy-2,2-dimethylpentyl)amino]ethyl]carbamate
CID 106144008
tert-butyl N-tert-butyl-N-[2-(methoxyamino)ethyl]carbamate
CID 107445980
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-tert-butyl-N-[2-(2-methoxypropylamino)ethyl]carbamate
CID 107446261

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate?
The IUPAC name of ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate (CID 107445554) is ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate?
The canonical SMILES for ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate is CCOC(=O)CCNCCN(C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate?
The InChIKey is LRSHPXAOIRJPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-8-21-13(19)9-10-17-11-12-18(15(2,3)4)14(20)22-16(5,6)7/h17H,8-12H2,1-7H3.
What are the key properties of ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate?
ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate has a molecular weight of 316.44 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate is sourced from PubChem (CID 107445554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).