2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid

C12H23N3O4 — CID 113293259

IUPAC2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)NCC(=O)NC(C)(C)C
InChIInChI=1S/C12H23N3O4/c1-6-8(10(17)18)15(5)11(19)13-7-9(16)14-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,19)(H,14,16)(H,17,18)
InChIKeySKYRPIOGGCKHSO-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.41
Rot. Bonds5

About 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid

2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid (PubChem CID 113293259) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid
PubChem CID113293259
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)NCC(=O)NC(C)(C)C
InChIInChI=1S/C12H23N3O4/c1-6-8(10(17)18)15(5)11(19)13-7-9(16)14-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,19)(H,14,16)(H,17,18)
InChIKeySKYRPIOGGCKHSO-UHFFFAOYSA-N
XLogP0.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-(diethylcarbamoylamino)acetamide
CID 115575873
2-[(2-ethoxy-2-methylpropyl)carbamoyl-methylamino]butanoic acid
CID 114943536
3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid
CID 115356740
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
CID 115356620
2-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl-methylamino]butanoic acid
CID 55127012
2-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl-methylamino]butanoic acid
CID 114162542
2-[methyl-[(2-methylcyclopentyl)methylcarbamoyl]amino]butanoic acid
CID 107419829
2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430930
2-[hexan-2-ylcarbamoyl(methyl)amino]butanoic acid
CID 62199162
2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-methylpentanamide
CID 43515212
2-[(2-amino-2-methylbutanoyl)-methylamino]butanoic acid
CID 79811094
2-[(3-amino-3-methylbutanoyl)-methylamino]butanoic acid
CID 64678637

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid?
The IUPAC name of 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid (CID 113293259) is 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)NCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid?
The InChIKey is SKYRPIOGGCKHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-6-8(10(17)18)15(5)11(19)13-7-9(16)14-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,19)(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid?
2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 113293259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).