ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate

C13H25N3O4 — CID 61021307

IUPACethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)C(NC(N)=O)C(C)C)C(C)C
InChIInChI=1S/C13H25N3O4/c1-6-20-10(17)7-16(9(4)5)12(18)11(8(2)3)15-13(14)19/h8-9,11H,6-7H2,1-5H3,(H3,14,15,19)
InChIKeyIZGSQTKBFHQVRM-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.48
Rot. Bonds7

About ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate

ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate (PubChem CID 61021307) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate
PubChem CID61021307
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nameethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)C(NC(N)=O)C(C)C)C(C)C
InChIInChI=1S/C13H25N3O4/c1-6-20-10(17)7-16(9(4)5)12(18)11(8(2)3)15-13(14)19/h8-9,11H,6-7H2,1-5H3,(H3,14,15,19)
InChIKeyIZGSQTKBFHQVRM-UHFFFAOYSA-N
XLogP0.48
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3-amino-2-methylbutanoyl)-propan-2-ylamino]acetate
CID 113416241
3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid
CID 114897747
ethyl 2-[(3-amino-2-methylpropanoyl)-propan-2-ylamino]acetate
CID 62670368
ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate
CID 55003873
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate
CID 61158746
ethyl 2-[(3-amino-2-methoxypropanoyl)-propan-2-ylamino]acetate
CID 106112261
ethyl 2-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]acetate
CID 61022871
ethyl 2-[(2-fluoroacetyl)-propan-2-ylamino]acetate
CID 170383647
3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid
CID 55005606
ethyl 2-[2-(carbamoylamino)propanoyl-propylamino]acetate
CID 54898521
methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate
CID 54898842
(2R)-2-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]pentanoic acid
CID 107566625

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate (CID 61021307) is ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)C(NC(N)=O)C(C)C)C(C)C.
What is the InChIKey of ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate?
The InChIKey is IZGSQTKBFHQVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-6-20-10(17)7-16(9(4)5)12(18)11(8(2)3)15-13(14)19/h8-9,11H,6-7H2,1-5H3,(H3,14,15,19).
What are the key properties of ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate?
ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate has a molecular weight of 287.36 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 61021307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).