(1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one

C20H37NO2 — CID 163431806

IUPAC(1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one
SMILESCCCCCCC[C@H](C)C(=O)[C@@H](N)C1C[C@H]1/C(C)=C(\CC)OC
InChIInChI=1S/C20H37NO2/c1-6-8-9-10-11-12-14(3)20(22)19(21)17-13-16(17)15(4)18(7-2)23-5/h14,16-17,19H,6-13,21H2,1-5H3/b18-15+/t14-,16-,17?,19-/m0/s1
InChIKeyARDGMXBKGGJQOB-WAIYGMOKSA-N
MW323.52 g/mol
LogP4.85
Rot. Bonds12

About (1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one

(1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one (PubChem CID 163431806) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is (1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one.

Molecular Properties

Compound Name(1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one
PubChem CID163431806
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name(1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one
SMILESCCCCCCC[C@H](C)C(=O)[C@@H](N)C1C[C@H]1/C(C)=C(\CC)OC
InChIInChI=1S/C20H37NO2/c1-6-8-9-10-11-12-14(3)20(22)19(21)17-13-16(17)15(4)18(7-2)23-5/h14,16-17,19H,6-13,21H2,1-5H3/b18-15+/t14-,16-,17?,19-/m0/s1
InChIKeyARDGMXBKGGJQOB-WAIYGMOKSA-N
XLogP4.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
2,4-dimethyldecan-3-one
CID 79298815
methyl 2-acetamidooctanoate
CID 6429509
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
3-methylundecan-2-one
CID 12634600
3-methyloctadecan-2-one
CID 89177698
3-methyltridecan-2-one
CID 58341645
acetic acid;ethyl 2-methyldecanoate
CID 175237590
methyl 2-amino-3-methyloctanoate
CID 143581439

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one?
The IUPAC name of (1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one (CID 163431806) is (1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one.
What is the SMILES notation for (1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one?
The canonical SMILES for (1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one is CCCCCCC[C@H](C)C(=O)[C@@H](N)C1C[C@H]1/C(C)=C(\CC)OC.
What is the InChIKey of (1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one?
The InChIKey is ARDGMXBKGGJQOB-WAIYGMOKSA-N. The full InChI is InChI=1S/C20H37NO2/c1-6-8-9-10-11-12-14(3)20(22)19(21)17-13-16(17)15(4)18(7-2)23-5/h14,16-17,19H,6-13,21H2,1-5H3/b18-15+/t14-,16-,17?,19-/m0/s1.
What are the key properties of (1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one?
(1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one has a molecular weight of 323.52 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-amino-1-[(2R)-2-[(E)-3-methoxypent-2-en-2-yl]cyclopropyl]-3-methyldecan-2-one is sourced from PubChem (CID 163431806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).