benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate

C18H25NO4 — CID 14819257

IUPACbenzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate
SMILESCCCCC1CC(N[C@@H](C)C(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C18H25NO4/c1-3-4-10-15-11-16(18(21)23-15)19-13(2)17(20)22-12-14-8-6-5-7-9-14/h5-9,13,15-16,19H,3-4,10-12H2,1-2H3/t13-,15?,16?/m0/s1
InChIKeyDQELSLVKZHTPHN-JEYLPNPQSA-N
MW319.40 g/mol
LogP2.58
Rot. Bonds8

About benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate

benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate (PubChem CID 14819257) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate
PubChem CID14819257
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebenzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate
SMILESCCCCC1CC(N[C@@H](C)C(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C18H25NO4/c1-3-4-10-15-11-16(18(21)23-15)19-13(2)17(20)22-12-14-8-6-5-7-9-14/h5-9,13,15-16,19H,3-4,10-12H2,1-2H3/t13-,15?,16?/m0/s1
InChIKeyDQELSLVKZHTPHN-JEYLPNPQSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate?
The IUPAC name of benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate (CID 14819257) is benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate is CCCCC1CC(N[C@@H](C)C(=O)OCc2ccccc2)C(=O)O1.
What is the InChIKey of benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate?
The InChIKey is DQELSLVKZHTPHN-JEYLPNPQSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-4-10-15-11-16(18(21)23-15)19-13(2)17(20)22-12-14-8-6-5-7-9-14/h5-9,13,15-16,19H,3-4,10-12H2,1-2H3/t13-,15?,16?/m0/s1.
What are the key properties of benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate?
benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate has a molecular weight of 319.40 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate is sourced from PubChem (CID 14819257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).