butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate

C16H32N2O4 — CID 89296311

IUPACbutyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate
SMILESCCCCONC(=O)N(CC)[C@@H](CCC)C(=O)OCCCC
InChIInChI=1S/C16H32N2O4/c1-5-9-12-21-15(19)14(11-7-3)18(8-4)16(20)17-22-13-10-6-2/h14H,5-13H2,1-4H3,(H,17,20)/t14-/m0/s1
InChIKeyMPDJMEWZWKDPGD-AWEZNQCLSA-N
MW316.44 g/mol
LogP3.26
Rot. Bonds12

About butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate

butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate (PubChem CID 89296311) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate
PubChem CID89296311
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Namebutyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate
SMILESCCCCONC(=O)N(CC)[C@@H](CCC)C(=O)OCCCC
InChIInChI=1S/C16H32N2O4/c1-5-9-12-21-15(19)14(11-7-3)18(8-4)16(20)17-22-13-10-6-2/h14H,5-13H2,1-4H3,(H,17,20)/t14-/m0/s1
InChIKeyMPDJMEWZWKDPGD-AWEZNQCLSA-N
XLogP3.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[ethoxycarbonyl(hexyl)amino]hexanoate
CID 155570496
N-butoxypropanamide
CID 86250289
butyl 2-butylhexanoate;stannane
CID 172996715
butyl 2-[[ethyl(methyl)amino]methyl]hexanoate;ethane
CID 155693109
dibutyl 2-propylpentanedioate
CID 175323703
butyl 2-acetyl-3-oxobutanoate
CID 4571459
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
1-O-butyl 3-O-methyl 2-aminopropanedioate
CID 54125098
butyl 4-amino-2-hydroxybutanoate
CID 107837486
dodecyl 2-(didodecylamino)dodecanoate
CID 171780417
butyl 2-acetyloxypentanoate
CID 141161504
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate?
The IUPAC name of butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate (CID 89296311) is butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate.
What is the SMILES notation for butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate?
The canonical SMILES for butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate is CCCCONC(=O)N(CC)[C@@H](CCC)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate?
The InChIKey is MPDJMEWZWKDPGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-5-9-12-21-15(19)14(11-7-3)18(8-4)16(20)17-22-13-10-6-2/h14H,5-13H2,1-4H3,(H,17,20)/t14-/m0/s1.
What are the key properties of butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate?
butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate has a molecular weight of 316.44 g/mol, XLogP of 3.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[butoxycarbamoyl(ethyl)amino]pentanoate is sourced from PubChem (CID 89296311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).