[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate

C16H20FN3O5 — CID 2997708

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(F)c1
InChIInChI=1S/C16H20FN3O5/c1-16(2,3)20-15(24)19-12(21)9-25-13(22)8-18-14(23)10-5-4-6-11(17)7-10/h4-7H,8-9H2,1-3H3,(H,18,23)(H2,19,20,21,24)
InChIKeyXSKYPPWCOSGGMK-UHFFFAOYSA-N
MW353.35 g/mol
LogP0.72
Rot. Bonds5

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 2997708) has the molecular formula C16H20FN3O5 and a molecular weight of 353.35 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID2997708
Molecular FormulaC16H20FN3O5
Molecular Weight353.35 g/mol
Exact Mass353.14
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(F)c1
InChIInChI=1S/C16H20FN3O5/c1-16(2,3)20-15(24)19-12(21)9-25-13(22)8-18-14(23)10-5-4-6-11(17)7-10/h4-7H,8-9H2,1-3H3,(H,18,23)(H2,19,20,21,24)
InChIKeyXSKYPPWCOSGGMK-UHFFFAOYSA-N
XLogP0.72
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-benzamido-3,3,3-trifluoro-2-morpholinopropionate
CID 389129
Glycine, N-(2-fluorobenzoyl)-, methyl ester
CID 531413
l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
Glycine, N-(4-fluorobenzoyl)-, methyl ester
CID 531397
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2438194
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-benzamidoacetate
CID 3448368
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 2-benzamidoacetate
CID 8900672
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9502237
Cyanomethyl 2-benzamidopropanoate
CID 21323655
(3-Fluoro-benzoylamino)-acetic acid methyl ester
CID 531466
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358073
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358436

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate (CID 2997708) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate is CC(C)(C)NC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(F)c1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate?
The InChIKey is XSKYPPWCOSGGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O5/c1-16(2,3)20-15(24)19-12(21)9-25-13(22)8-18-14(23)10-5-4-6-11(17)7-10/h4-7H,8-9H2,1-3H3,(H,18,23)(H2,19,20,21,24).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 353.35 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 2997708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).