ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate

C10H19N3O4 — CID 60671920

IUPACethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNC(C)C(=O)NC(N)=O
InChIInChI=1S/C10H19N3O4/c1-3-17-8(14)5-4-6-12-7(2)9(15)13-10(11)16/h7,12H,3-6H2,1-2H3,(H3,11,13,15,16)
InChIKeyTYYVJZXXWWKCSF-UHFFFAOYSA-N
MW245.28 g/mol
LogP-0.50
Rot. Bonds7

About ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate

ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate (PubChem CID 60671920) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate
PubChem CID60671920
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Nameethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNC(C)C(=O)NC(N)=O
InChIInChI=1S/C10H19N3O4/c1-3-17-8(14)5-4-6-12-7(2)9(15)13-10(11)16/h7,12H,3-6H2,1-2H3,(H3,11,13,15,16)
InChIKeyTYYVJZXXWWKCSF-UHFFFAOYSA-N
XLogP-0.50
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671956
ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670
ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60677364
4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 43473366
ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60720402
methyl 3-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]propanoate
CID 60672495
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
N-carbamoyl-2-(3-hydroxypropylamino)propanamide
CID 43392786
ethyl 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]propanoate
CID 61464453
methyl 2-[(3-ethoxy-3-oxopropyl)amino]propanoate
CID 61499632
N-carbamoyl-2-[3-[methyl(propan-2-yl)amino]propylamino]propanamide
CID 106045951
ethyl 4-[[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]butanoate
CID 95358497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate (CID 60671920) is ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate is CCOC(=O)CCCNC(C)C(=O)NC(N)=O.
What is the InChIKey of ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate?
The InChIKey is TYYVJZXXWWKCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-3-17-8(14)5-4-6-12-7(2)9(15)13-10(11)16/h7,12H,3-6H2,1-2H3,(H3,11,13,15,16).
What are the key properties of ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate?
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate has a molecular weight of 245.28 g/mol, XLogP of -0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate is sourced from PubChem (CID 60671920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).