16-methylheptadecyl (2S)-2-aminopropanoate

C21H43NO2 — CID 138561160

IUPAC16-methylheptadecyl (2S)-2-aminopropanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)[C@H](C)N
InChIInChI=1S/C21H43NO2/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-21(23)20(3)22/h19-20H,4-18,22H2,1-3H3/t20-/m0/s1
InChIKeyCJEVDLKMNZMALZ-FQEVSTJZSA-N
MW341.58 g/mol
LogP5.99
Rot. Bonds17

About 16-methylheptadecyl (2S)-2-aminopropanoate

16-methylheptadecyl (2S)-2-aminopropanoate (PubChem CID 138561160) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is 16-methylheptadecyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name16-methylheptadecyl (2S)-2-aminopropanoate
PubChem CID138561160
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name16-methylheptadecyl (2S)-2-aminopropanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)[C@H](C)N
InChIInChI=1S/C21H43NO2/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-21(23)20(3)22/h19-20H,4-18,22H2,1-3H3/t20-/m0/s1
InChIKeyCJEVDLKMNZMALZ-FQEVSTJZSA-N
XLogP5.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
16-methylheptadecyl carbamate
CID 175072884
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
14-methylpentadecyl carbamate
CID 175375850
6-methylheptyl acetate
CID 175958030
bis(6-methylheptyl) propanedioate
CID 141192474
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
9-methyldecyl 13-methyltetradecanoate
CID 139914399

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl (2S)-2-aminopropanoate?
The IUPAC name of 16-methylheptadecyl (2S)-2-aminopropanoate (CID 138561160) is 16-methylheptadecyl (2S)-2-aminopropanoate.
What is the SMILES notation for 16-methylheptadecyl (2S)-2-aminopropanoate?
The canonical SMILES for 16-methylheptadecyl (2S)-2-aminopropanoate is CC(C)CCCCCCCCCCCCCCCOC(=O)[C@H](C)N.
What is the InChIKey of 16-methylheptadecyl (2S)-2-aminopropanoate?
The InChIKey is CJEVDLKMNZMALZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H43NO2/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-21(23)20(3)22/h19-20H,4-18,22H2,1-3H3/t20-/m0/s1.
What are the key properties of 16-methylheptadecyl (2S)-2-aminopropanoate?
16-methylheptadecyl (2S)-2-aminopropanoate has a molecular weight of 341.58 g/mol, XLogP of 5.99, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl (2S)-2-aminopropanoate is sourced from PubChem (CID 138561160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).