tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate

C22H45NO3 — CID 42638854

IUPACtert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate
SMILESCCCCCCCCCCC(O)CN[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H45NO3/c1-7-8-9-10-11-12-13-14-15-19(24)17-23-20(16-18(2)3)21(25)26-22(4,5)6/h18-20,23-24H,7-17H2,1-6H3/t19?,20-/m0/s1
InChIKeySNFXLTKBBQSRCP-ANYOKISRSA-N
MW371.61 g/mol
LogP5.22
Rot. Bonds15

About tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate

tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate (PubChem CID 42638854) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate
PubChem CID42638854
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Nametert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate
SMILESCCCCCCCCCCC(O)CN[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H45NO3/c1-7-8-9-10-11-12-13-14-15-19(24)17-23-20(16-18(2)3)21(25)26-22(4,5)6/h18-20,23-24H,7-17H2,1-6H3/t19?,20-/m0/s1
InChIKeySNFXLTKBBQSRCP-ANYOKISRSA-N
XLogP5.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
tert-butyl 2-(decylamino)decanoate
CID 151255865
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
tert-butyl 2-(2-methylpropylamino)pentanoate
CID 75458085
tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
CID 86641982
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 2-aminooctadecanoate
CID 85318598
1-(1-aminopropylamino)octan-2-ol
CID 140711640
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
ethyl 2-(2-methylpropylamino)nonanoate
CID 55224125

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate (CID 42638854) is tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate is CCCCCCCCCCC(O)CN[C@@H](CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate?
The InChIKey is SNFXLTKBBQSRCP-ANYOKISRSA-N. The full InChI is InChI=1S/C22H45NO3/c1-7-8-9-10-11-12-13-14-15-19(24)17-23-20(16-18(2)3)21(25)26-22(4,5)6/h18-20,23-24H,7-17H2,1-6H3/t19?,20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate?
tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate has a molecular weight of 371.61 g/mol, XLogP of 5.22, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-hydroxydodecylamino)-4-methylpentanoate is sourced from PubChem (CID 42638854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).