(2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide

C27H35NO5 — CID 90655062

IUPAC(2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide
SMILESCC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C27H35NO5/c1-3-20(2)24-25(33-27(24)30)26(29)28-15-14-23(18-31-16-21-10-6-4-7-11-21)19-32-17-22-12-8-5-9-13-22/h4-13,20,23-25H,3,14-19H2,1-2H3,(H,28,29)/t20-,24-,25+/m0/s1
InChIKeySODXRIYSSYNQGD-KSNOWIBYSA-N
MW453.58 g/mol
LogP4.13
Rot. Bonds14

About (2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide

(2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide (PubChem CID 90655062) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide
PubChem CID90655062
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name(2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide
SMILESCC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C27H35NO5/c1-3-20(2)24-25(33-27(24)30)26(29)28-15-14-23(18-31-16-21-10-6-4-7-11-21)19-32-17-22-12-8-5-9-13-22/h4-13,20,23-25H,3,14-19H2,1-2H3,(H,28,29)/t20-,24-,25+/m0/s1
InChIKeySODXRIYSSYNQGD-KSNOWIBYSA-N
XLogP4.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide?
The IUPAC name of (2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide (CID 90655062) is (2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide?
The canonical SMILES for (2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide is CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of (2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide?
The InChIKey is SODXRIYSSYNQGD-KSNOWIBYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-3-20(2)24-25(33-27(24)30)26(29)28-15-14-23(18-31-16-21-10-6-4-7-11-21)19-32-17-22-12-8-5-9-13-22/h4-13,20,23-25H,3,14-19H2,1-2H3,(H,28,29)/t20-,24-,25+/m0/s1.
What are the key properties of (2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide?
(2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 4.13, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2S)-butan-2-yl]-4-oxo-N-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]oxetane-2-carboxamide is sourced from PubChem (CID 90655062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).