butyl 2-(ethoxycarbonylamino)pentanoate

C12H23NO4 — CID 91718574

IUPACbutyl 2-(ethoxycarbonylamino)pentanoate
SMILESCCCCOC(=O)C(CCC)NC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-7-9-17-11(14)10(8-5-2)13-12(15)16-6-3/h10H,4-9H2,1-3H3,(H,13,15)
InChIKeyXLGKISXNVJDRID-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.24
Rot. Bonds8

About butyl 2-(ethoxycarbonylamino)pentanoate

butyl 2-(ethoxycarbonylamino)pentanoate (PubChem CID 91718574) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is butyl 2-(ethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebutyl 2-(ethoxycarbonylamino)pentanoate
PubChem CID91718574
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namebutyl 2-(ethoxycarbonylamino)pentanoate
SMILESCCCCOC(=O)C(CCC)NC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-7-9-17-11(14)10(8-5-2)13-12(15)16-6-3/h10H,4-9H2,1-3H3,(H,13,15)
InChIKeyXLGKISXNVJDRID-UHFFFAOYSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-carbamate
CID 73294499
N-(tert-Butoxycarbonyl)-L-leucine methyl ester
CID 10879384
N-(ethoxycarbonyl)-L-leucine
CID 10631973
(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
CID 10015159
N-Acetylnorvaline methyl ester
CID 150916
methyl (2R)-2-acetamidopentanoate
CID 11041195
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
ethyl (2R)-2-(((tert-butoxy)carbonyl)amino)butanoate
CID 14420089
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449
(S)-tert-Butyl 5-amino-2-((tert-butoxycarbonyl)amino)pentanoate
CID 7006667
Ethyl (S)-2-((tert-butoxycarbonyl)amino)-4-fluorobutanoate
CID 163211674
(S)-Ethyl 2-acetamido-4-methylpentanoate
CID 1549286

Frequently Asked Questions

What is the IUPAC name of butyl 2-(ethoxycarbonylamino)pentanoate?
The IUPAC name of butyl 2-(ethoxycarbonylamino)pentanoate (CID 91718574) is butyl 2-(ethoxycarbonylamino)pentanoate.
What is the SMILES notation for butyl 2-(ethoxycarbonylamino)pentanoate?
The canonical SMILES for butyl 2-(ethoxycarbonylamino)pentanoate is CCCCOC(=O)C(CCC)NC(=O)OCC.
What is the InChIKey of butyl 2-(ethoxycarbonylamino)pentanoate?
The InChIKey is XLGKISXNVJDRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-7-9-17-11(14)10(8-5-2)13-12(15)16-6-3/h10H,4-9H2,1-3H3,(H,13,15).
What are the key properties of butyl 2-(ethoxycarbonylamino)pentanoate?
butyl 2-(ethoxycarbonylamino)pentanoate has a molecular weight of 245.32 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(ethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91718574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).