[(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate

C21H40N2O3 — CID 10547024

IUPAC[(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](N)C(=O)N(C)C1
InChIInChI=1S/C21H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(24)26-18-15-16-19(22)21(25)23(2)17-18/h18-19H,3-17,22H2,1-2H3/t18-,19-/m0/s1
InChIKeyFHKSZEBWQPGCCI-OALUTQOASA-N
MW368.56 g/mol
LogP4.18
Rot. Bonds13

About [(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate

[(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate (PubChem CID 10547024) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is [(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate
PubChem CID10547024
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Name[(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](N)C(=O)N(C)C1
InChIInChI=1S/C21H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(24)26-18-15-16-19(22)21(25)23(2)17-18/h18-19H,3-17,22H2,1-2H3/t18-,19-/m0/s1
InChIKeyFHKSZEBWQPGCCI-OALUTQOASA-N
XLogP4.18
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl decanoate
CID 154321154
(1-hydroxypiperidin-4-yl) octanoate
CID 21019115
cyclobutyl pentadecanoate
CID 46229794
[(3S)-1-methyl-7-oxo-6-[[(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate
CID 24840581
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) hexadecanoate
CID 70110092
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate?
The IUPAC name of [(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate (CID 10547024) is [(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate.
What is the SMILES notation for [(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate?
The canonical SMILES for [(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](N)C(=O)N(C)C1.
What is the InChIKey of [(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate?
The InChIKey is FHKSZEBWQPGCCI-OALUTQOASA-N. The full InChI is InChI=1S/C21H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(24)26-18-15-16-19(22)21(25)23(2)17-18/h18-19H,3-17,22H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of [(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate?
[(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate has a molecular weight of 368.56 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-amino-1-methyl-7-oxoazepan-3-yl] tetradecanoate is sourced from PubChem (CID 10547024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).