dodecyl (2S)-2-amino-3-methylpentanoate

C18H37NO2 — CID 88628969

IUPACdodecyl (2S)-2-amino-3-methylpentanoate
SMILESCCCCCCCCCCCCOC(=O)[C@@H](N)C(C)CC
InChIInChI=1S/C18H37NO2/c1-4-6-7-8-9-10-11-12-13-14-15-21-18(20)17(19)16(3)5-2/h16-17H,4-15,19H2,1-3H3/t16?,17-/m0/s1
InChIKeyPOIKEKUZHUSZBR-DJNXLDHESA-N
MW299.50 g/mol
LogP4.82
Rot. Bonds14

About dodecyl (2S)-2-amino-3-methylpentanoate

dodecyl (2S)-2-amino-3-methylpentanoate (PubChem CID 88628969) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is dodecyl (2S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Namedodecyl (2S)-2-amino-3-methylpentanoate
PubChem CID88628969
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Namedodecyl (2S)-2-amino-3-methylpentanoate
SMILESCCCCCCCCCCCCOC(=O)[C@@H](N)C(C)CC
InChIInChI=1S/C18H37NO2/c1-4-6-7-8-9-10-11-12-13-14-15-21-18(20)17(19)16(3)5-2/h16-17H,4-15,19H2,1-3H3/t16?,17-/m0/s1
InChIKeyPOIKEKUZHUSZBR-DJNXLDHESA-N
XLogP4.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 54.82
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

tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride
CID 174767625
dodecyl 2-amino-3-methylbutanoate
CID 6453804
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
decyl 2-methylhexanoate
CID 86220664
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
dodecyl 2-methylhexanoate
CID 20682052
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
decyl 2-aminobutanoate
CID 5124907
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416

Frequently Asked Questions

What is the IUPAC name of dodecyl (2S)-2-amino-3-methylpentanoate?
The IUPAC name of dodecyl (2S)-2-amino-3-methylpentanoate (CID 88628969) is dodecyl (2S)-2-amino-3-methylpentanoate.
What is the SMILES notation for dodecyl (2S)-2-amino-3-methylpentanoate?
The canonical SMILES for dodecyl (2S)-2-amino-3-methylpentanoate is CCCCCCCCCCCCOC(=O)[C@@H](N)C(C)CC.
What is the InChIKey of dodecyl (2S)-2-amino-3-methylpentanoate?
The InChIKey is POIKEKUZHUSZBR-DJNXLDHESA-N. The full InChI is InChI=1S/C18H37NO2/c1-4-6-7-8-9-10-11-12-13-14-15-21-18(20)17(19)16(3)5-2/h16-17H,4-15,19H2,1-3H3/t16?,17-/m0/s1.
What are the key properties of dodecyl (2S)-2-amino-3-methylpentanoate?
dodecyl (2S)-2-amino-3-methylpentanoate has a molecular weight of 299.50 g/mol, XLogP of 4.82, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 88628969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).