methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate

C12H23N3O4 — CID 54898842

IUPACmethyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)C(NC(N)=O)C(C)C
InChIInChI=1S/C12H23N3O4/c1-5-15(7-6-9(16)19-4)11(17)10(8(2)3)14-12(13)18/h8,10H,5-7H2,1-4H3,(H3,13,14,18)
InChIKeyJZNZIWXCXUXWIA-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.09
Rot. Bonds7

About methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate

methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate (PubChem CID 54898842) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate
PubChem CID54898842
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Namemethyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)C(NC(N)=O)C(C)C
InChIInChI=1S/C12H23N3O4/c1-5-15(7-6-9(16)19-4)11(17)10(8(2)3)14-12(13)18/h8,10H,5-7H2,1-4H3,(H3,13,14,18)
InChIKeyJZNZIWXCXUXWIA-UHFFFAOYSA-N
XLogP0.09
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-methylamino]propanoate
CID 54997524
2-(carbamoylamino)-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-methylbutanamide
CID 79387560
3-[(2-acetamido-3-methylbutanoyl)-ethylamino]propanoic acid
CID 61008107
ethyl N-[1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 78869511
methyl 3-[ethoxycarbonyl(ethyl)amino]propanoate
CID 61009915
methyl 3-[[1-(diethylamino)-1-oxopropan-2-yl]-methylamino]propanoate
CID 62011281
2-acetamido-N,N-diethyl-3-methylbutanamide
CID 60635909
methyl 3-[carbonochloridoyl(ethyl)amino]propanoate
CID 20566212
methyl 3-[ethyl-[2-(thiophene-2-carbonylamino)propanoyl]amino]propanoate
CID 61009497
ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate
CID 61021307
methyl 3-[ethyl(hydroxy)amino]propanoate
CID 131223407
2-(carbamoylamino)-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 60958324

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate?
The IUPAC name of methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate (CID 54898842) is methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)C(NC(N)=O)C(C)C.
What is the InChIKey of methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate?
The InChIKey is JZNZIWXCXUXWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-5-15(7-6-9(16)19-4)11(17)10(8(2)3)14-12(13)18/h8,10H,5-7H2,1-4H3,(H3,13,14,18).
What are the key properties of methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate?
methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate has a molecular weight of 273.33 g/mol, XLogP of 0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(carbamoylamino)-3-methylbutanoyl]-ethylamino]propanoate is sourced from PubChem (CID 54898842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).