N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide

C17H23NO3 — CID 70688797

IUPACN-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-13-16(17(20)21-13)18-15(19)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,16H,2-3,5,8-9,12H2,1H3,(H,18,19)/t13-,16+/m0/s1
InChIKeyQDEOKQNSXNQTMN-XJKSGUPXSA-N
MW289.37 g/mol
LogP2.61
Rot. Bonds8

About N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide

N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide (PubChem CID 70688797) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide
PubChem CID70688797
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC NameN-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-13-16(17(20)21-13)18-15(19)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,16H,2-3,5,8-9,12H2,1H3,(H,18,19)/t13-,16+/m0/s1
InChIKeyQDEOKQNSXNQTMN-XJKSGUPXSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Turnagainolide A
CID 53355936
peptide 30 [PMID: 27019010]
CID 11750118
(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971285
(2S,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971287
(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971293
S-Oopp
CID 25227533
Turnagainolide B
CID 53262864
Beauveriolide I
CID 9913349
Methyl 2-(2-amino-3-phenylpropanamido)-4-methylpentanoate hydrochloride
CID 11958761
Acetyl-L-phenylalanine ethyl ester
CID 94229
Ethyl 2-[(2-phenylacetyl)amino]acetate
CID 239006
(2S,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971294

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide?
The IUPAC name of N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide (CID 70688797) is N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide.
What is the SMILES notation for N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide?
The canonical SMILES for N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide is C[C@@H]1OC(=O)[C@@H]1NC(=O)CCCCCCc1ccccc1.
What is the InChIKey of N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide?
The InChIKey is QDEOKQNSXNQTMN-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-16(17(20)21-13)18-15(19)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,16H,2-3,5,8-9,12H2,1H3,(H,18,19)/t13-,16+/m0/s1.
What are the key properties of N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide?
N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide has a molecular weight of 289.37 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide is sourced from PubChem (CID 70688797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).