butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate

C18H23NO6 — CID 10569790

IUPACbutyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate
SMILESCCCCOC(=O)[C@@H](O)C[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C18H23NO6/c1-2-3-9-24-18(23)15(20)11-13-10-14(17(22)25-13)19-16(21)12-7-5-4-6-8-12/h4-8,13-15,20H,2-3,9-11H2,1H3,(H,19,21)/t13-,14-,15-/m0/s1
InChIKeyZKOOAGNFZPRPDU-KKUMJFAQSA-N
MW349.38 g/mol
LogP1.19
Rot. Bonds8

About butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate

butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate (PubChem CID 10569790) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namebutyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate
PubChem CID10569790
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namebutyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate
SMILESCCCCOC(=O)[C@@H](O)C[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C18H23NO6/c1-2-3-9-24-18(23)15(20)11-13-10-14(17(22)25-13)19-16(21)12-7-5-4-6-8-12/h4-8,13-15,20H,2-3,9-11H2,1H3,(H,19,21)/t13-,14-,15-/m0/s1
InChIKeyZKOOAGNFZPRPDU-KKUMJFAQSA-N
XLogP1.19
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(bromomethyl)-2-oxooxolan-3-yl]benzamide
CID 570114
butyl 2-hydroxy-4-phenylpent-4-enoate
CID 15878269
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
butyl 2-benzamidopropanoate
CID 14654753
butyl (2S)-2-benzamidopropanoate
CID 14654754
N-[(3S,5S)-2-oxo-5-phenyloxolan-3-yl]benzamide
CID 102525266
benzoic acid;formic acid;octyl 2-hydroxybutanoate
CID 141252035
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
(111C)butyl benzoate
CID 11994383
dihexyl 2,3-dibenzoyloxybutanedioate
CID 122400994
butyl benzoate;hexyl benzoate
CID 22163024
hexyl 2-benzamido-3-phenylpropanoate
CID 569464

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate?
The IUPAC name of butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate (CID 10569790) is butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate.
What is the SMILES notation for butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate?
The canonical SMILES for butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate is CCCCOC(=O)[C@@H](O)C[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate?
The InChIKey is ZKOOAGNFZPRPDU-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H23NO6/c1-2-3-9-24-18(23)15(20)11-13-10-14(17(22)25-13)19-16(21)12-7-5-4-6-8-12/h4-8,13-15,20H,2-3,9-11H2,1H3,(H,19,21)/t13-,14-,15-/m0/s1.
What are the key properties of butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate?
butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate has a molecular weight of 349.38 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-[(2S,4S)-4-benzamido-5-oxooxolan-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 10569790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).