ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate

C14H26N2O5 — CID 58929052

IUPACethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)NC(=O)NCC(C)C(=O)OCC
InChIInChI=1S/C14H26N2O5/c1-5-7-8-21-13(18)11(4)16-14(19)15-9-10(3)12(17)20-6-2/h10-11H,5-9H2,1-4H3,(H2,15,16,19)
InChIKeyAWGPUFXWRNASCL-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.22
Rot. Bonds9

About ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate

ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate (PubChem CID 58929052) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate
PubChem CID58929052
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Nameethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate
SMILESCCCCOC(=O)C(C)NC(=O)NCC(C)C(=O)OCC
InChIInChI=1S/C14H26N2O5/c1-5-7-8-21-13(18)11(4)16-14(19)15-9-10(3)12(17)20-6-2/h10-11H,5-9H2,1-4H3,(H2,15,16,19)
InChIKeyAWGPUFXWRNASCL-UHFFFAOYSA-N
XLogP1.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
2-[[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]methyl]butanoic acid
CID 65221246
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
ethyl (2S)-3-acetamido-2-methylpropanoate
CID 15606037
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 61499075
butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 520169
2-amino-4-[(1-butoxy-1-oxopropan-2-yl)amino]-4-oxobutanoic acid
CID 134573884
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid
CID 114285759
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
3-(butoxycarbonylamino)-2-methylpropanoic acid
CID 87548601

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate (CID 58929052) is ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate is CCCCOC(=O)C(C)NC(=O)NCC(C)C(=O)OCC.
What is the InChIKey of ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate?
The InChIKey is AWGPUFXWRNASCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-5-7-8-21-13(18)11(4)16-14(19)15-9-10(3)12(17)20-6-2/h10-11H,5-9H2,1-4H3,(H2,15,16,19).
What are the key properties of ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate?
ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate has a molecular weight of 302.37 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate is sourced from PubChem (CID 58929052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).