3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid

C13H25N3O4 — CID 115356740

IUPAC3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCC(=O)NC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-6-16(8-9(2)11(18)19)12(20)14-7-10(17)15-13(3,4)5/h9H,6-8H2,1-5H3,(H,14,20)(H,15,17)(H,18,19)
InChIKeyOPHUEXDUMMJGKX-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.65
Rot. Bonds6

About 3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid

3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 115356740) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID115356740
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCC(=O)NC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-6-16(8-9(2)11(18)19)12(20)14-7-10(17)15-13(3,4)5/h9H,6-8H2,1-5H3,(H,14,20)(H,15,17)(H,18,19)
InChIKeyOPHUEXDUMMJGKX-UHFFFAOYSA-N
XLogP0.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-(diethylcarbamoylamino)acetamide
CID 115575873
3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62854096
3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 55123161
3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
3-[[2-(tert-butylamino)acetyl]-ethylamino]-2-methylpropanoic acid
CID 79257299
3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853197
3-[ethyl(2-methoxypropylcarbamoyl)amino]-2-methylpropanoic acid
CID 102699590
2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid
CID 113293259
3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 113494161
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-tert-butyl-1-ethylurea
CID 54988667
3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid
CID 114128529
3-[ethyl-[2-(propan-2-ylamino)acetyl]amino]-2-methylpropanoic acid
CID 62853903

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid (CID 115356740) is 3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCC(=O)NC(C)(C)C.
What is the InChIKey of 3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is OPHUEXDUMMJGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-6-16(8-9(2)11(18)19)12(20)14-7-10(17)15-13(3,4)5/h9H,6-8H2,1-5H3,(H,14,20)(H,15,17)(H,18,19).
What are the key properties of 3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115356740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).