3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid

C13H25N3O4 — CID 61449870

IUPAC3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
SMILESCCN(CC(=O)NC)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-6-15(9-10(17)14-5)12(20)16(13(2,3)4)8-7-11(18)19/h6-9H2,1-5H3,(H,14,17)(H,18,19)
InChIKeyXHSNDDUNTFEISW-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.75
Rot. Bonds6

About 3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid

3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid (PubChem CID 61449870) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
PubChem CID61449870
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
SMILESCCN(CC(=O)NC)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-6-15(9-10(17)14-5)12(20)16(13(2,3)4)8-7-11(18)19/h6-9H2,1-5H3,(H,14,17)(H,18,19)
InChIKeyXHSNDDUNTFEISW-UHFFFAOYSA-N
XLogP0.75
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid
CID 79386010
3-[tert-butyl-[cyclobutylmethyl(ethyl)carbamoyl]amino]propanoic acid
CID 107400040
2-[tert-butyl-[ethyl(propyl)carbamoyl]amino]acetic acid
CID 79256991
3-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821374
4-[[2-(methylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid
CID 61041902
3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 113426183
2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-methylamino]propanoic acid
CID 55097076
3-[cyclopropyl(diethylcarbamoyl)amino]propanoic acid
CID 61186595
(2S)-2-amino-N-ethyl-3,3-dimethyl-N-[2-(methylamino)-2-oxoethyl]butanamide
CID 61156283
3-[tert-butyl-[cyclopropyl(2-methoxyethyl)carbamoyl]amino]propanoic acid
CID 61452624
2-amino-N-ethyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 43579092
3-[tert-butyl-[cyclopentyl(methyl)carbamoyl]amino]propanoic acid
CID 61194347

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid (CID 61449870) is 3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid is CCN(CC(=O)NC)C(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid?
The InChIKey is XHSNDDUNTFEISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-6-15(9-10(17)14-5)12(20)16(13(2,3)4)8-7-11(18)19/h6-9H2,1-5H3,(H,14,17)(H,18,19).
What are the key properties of 3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid?
3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 61449870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).