methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate

C17H23NO4 — CID 129432504

IUPACmethyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)[C@@H](C)NC(=O)[C@@H]1CCCO1
InChIInChI=1S/C17H23NO4/c1-12(18-16(19)15-9-6-10-22-15)14(17(20)21-2)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,18,19)/t12-,14+,15+/m1/s1
InChIKeyDLQILDJVLJXNLF-SNPRPXQTSA-N
MW305.37 g/mol
LogP1.70
Rot. Bonds6

About methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate

methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate (PubChem CID 129432504) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate
PubChem CID129432504
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)[C@@H](C)NC(=O)[C@@H]1CCCO1
InChIInChI=1S/C17H23NO4/c1-12(18-16(19)15-9-6-10-22-15)14(17(20)21-2)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,18,19)/t12-,14+,15+/m1/s1
InChIKeyDLQILDJVLJXNLF-SNPRPXQTSA-N
XLogP1.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate with MolForge

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Related Compounds

methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
(2S)-N-[(2S)-2-[[(2R)-oxolane-2-carbonyl]amino]-3-phenylpropyl]oxolane-2-carboxamide
CID 100849813
(2S)-2-(oxane-2-carbonylamino)-3-phenylpropanoic acid
CID 62213678
methyl 3-methyl-2-(oxolane-2-carbonylamino)butanoate
CID 19010953
(2S)-N-[(1S)-1-phenylethyl]oxolane-2-carboxamide
CID 896917
(2R)-N-[(1S)-2-phenyl-1-thiophen-2-ylethyl]oxolane-2-carboxamide
CID 95629116
N-(3-methylbutan-2-yl)oxolane-2-carboxamide
CID 17362643
methyl 2-benzyl-3-(furan-3-carbonylamino)butanoate
CID 119053068
(2S)-N-(3-hydroxybutan-2-yl)oxolane-2-carboxamide
CID 130735264
N-[(1S)-2-amino-1-phenylethyl]oxolane-2-carboxamide
CID 57091313
N-(2-amino-1-phenylethyl)oxolane-2-carboxamide
CID 55242926
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate (CID 129432504) is methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate is COC(=O)[C@@H](Cc1ccccc1)[C@@H](C)NC(=O)[C@@H]1CCCO1.
What is the InChIKey of methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate?
The InChIKey is DLQILDJVLJXNLF-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(18-16(19)15-9-6-10-22-15)14(17(20)21-2)11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,18,19)/t12-,14+,15+/m1/s1.
What are the key properties of methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate?
methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate has a molecular weight of 305.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate is sourced from PubChem (CID 129432504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).