3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid

C12H23N3O4 — CID 62854096

IUPAC3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCC(=O)NC(C)C
InChIInChI=1S/C12H23N3O4/c1-5-15(7-9(4)11(17)18)12(19)13-6-10(16)14-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,19)(H,14,16)(H,17,18)
InChIKeyNKGVKDGIMDYOAW-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.26
Rot. Bonds7

About 3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid

3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid (PubChem CID 62854096) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
PubChem CID62854096
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCC(=O)NC(C)C
InChIInChI=1S/C12H23N3O4/c1-5-15(7-9(4)11(17)18)12(19)13-6-10(16)14-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,19)(H,14,16)(H,17,18)
InChIKeyNKGVKDGIMDYOAW-UHFFFAOYSA-N
XLogP0.26
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 55123161
3-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-ethylamino]-2-methylpropanoic acid
CID 115356740
3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
3-[ethyl-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62852484
3-[ethyl(2-methoxypropylcarbamoyl)amino]-2-methylpropanoic acid
CID 102699590
3-[ethyl(3-methylsulfanylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 113494161
3-[ethyl-[2-(propan-2-ylamino)acetyl]amino]-2-methylpropanoic acid
CID 62853903
3-[ethyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853197
3-[ethyl(thiolan-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 80586606
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086
3-[ethyl(5-methylsulfanylpentylcarbamoyl)amino]-2-methylpropanoic acid
CID 114128529
3-[ethyl(thian-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 80612503

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid (CID 62854096) is 3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCC(=O)NC(C)C.
What is the InChIKey of 3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is NKGVKDGIMDYOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-5-15(7-9(4)11(17)18)12(19)13-6-10(16)14-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,19)(H,14,16)(H,17,18).
What are the key properties of 3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62854096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).