1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate

C24H43NO5 — CID 87625175

IUPAC1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate
SMILESCCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1C)OC(=O)C(CC(C)C)NC=O
InChIInChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-20(16-22-19(4)23(27)30-22)29-24(28)21(25-17-26)15-18(2)3/h17-22H,5-16H2,1-4H3,(H,25,26)/t19-,20?,21?,22-/m0/s1
InChIKeyRMXQCPQLDMFJSJ-SAZYNNDCSA-N
MW425.61 g/mol
LogP4.93
Rot. Bonds18

About 1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate

1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate (PubChem CID 87625175) has the molecular formula C24H43NO5 and a molecular weight of 425.61 g/mol. Its IUPAC name is 1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate.

Molecular Properties

Compound Name1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate
PubChem CID87625175
Molecular FormulaC24H43NO5
Molecular Weight425.61 g/mol
Exact Mass425.31
IUPAC Name1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate
SMILESCCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1C)OC(=O)C(CC(C)C)NC=O
InChIInChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-20(16-22-19(4)23(27)30-22)29-24(28)21(25-17-26)15-18(2)3/h17-22H,5-16H2,1-4H3,(H,25,26)/t19-,20?,21?,22-/m0/s1
InChIKeyRMXQCPQLDMFJSJ-SAZYNNDCSA-N
XLogP4.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 2-formamido-4-methylpentanoate
CID 59434861
[(2R)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate
CID 58648986
[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
CID 169443055
1-[(2S,3S)-3-(2-methoxyethoxy)-4-oxooxetan-2-yl]pentadecan-2-yl 2-formamido-4-methylpentanoate
CID 87625110
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 54151622
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 86743995
[(2S,4Z,7Z)-1-[(2S,3S)-3-(5-methylhexyl)-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate
CID 11038467
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
CID 54426591
1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate
CID 10222470
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(prop-2-ynoylamino)pentanoate
CID 45378906
N-[(4S,6S)-6-[[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]methyl]-2-methyl-5-oxoheptadecan-4-yl]formamide
CID 11420224
(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate
CID 159387625

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate?
The IUPAC name of 1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate (CID 87625175) is 1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate.
What is the SMILES notation for 1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate?
The canonical SMILES for 1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate is CCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1C)OC(=O)C(CC(C)C)NC=O.
What is the InChIKey of 1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate?
The InChIKey is RMXQCPQLDMFJSJ-SAZYNNDCSA-N. The full InChI is InChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-20(16-22-19(4)23(27)30-22)29-24(28)21(25-17-26)15-18(2)3/h17-22H,5-16H2,1-4H3,(H,25,26)/t19-,20?,21?,22-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate?
1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate has a molecular weight of 425.61 g/mol, XLogP of 4.93, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-methyl-4-oxooxetan-2-yl]tridecan-2-yl 2-formamido-4-methylpentanoate is sourced from PubChem (CID 87625175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).