1-deuterioundecyl (4R)-4-amino-2-methylpentanoate

C17H35NO2 — CID 90724162

IUPAC1-deuterioundecyl (4R)-4-amino-2-methylpentanoate
SMILES[2H]C(CCCCCCCCCC)OC(=O)C(C)C[C@@H](C)N
InChIInChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-20-17(19)15(2)14-16(3)18/h15-16H,4-14,18H2,1-3H3/t15?,16-/m1/s1/i13D/t13?,15?,16-
InChIKeyTXDDVRLQPHMLBW-VOHSDGGESA-N
MW286.48 g/mol
LogP4.43
Rot. Bonds13

About 1-deuterioundecyl (4R)-4-amino-2-methylpentanoate

1-deuterioundecyl (4R)-4-amino-2-methylpentanoate (PubChem CID 90724162) has the molecular formula C17H35NO2 and a molecular weight of 286.48 g/mol. Its IUPAC name is 1-deuterioundecyl (4R)-4-amino-2-methylpentanoate.

Molecular Properties

Compound Name1-deuterioundecyl (4R)-4-amino-2-methylpentanoate
PubChem CID90724162
Molecular FormulaC17H35NO2
Molecular Weight286.48 g/mol
Exact Mass286.27
IUPAC Name1-deuterioundecyl (4R)-4-amino-2-methylpentanoate
SMILES[2H]C(CCCCCCCCCC)OC(=O)C(C)C[C@@H](C)N
InChIInChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-20-17(19)15(2)14-16(3)18/h15-16H,4-14,18H2,1-3H3/t15?,16-/m1/s1/i13D/t13?,15?,16-
InChIKeyTXDDVRLQPHMLBW-VOHSDGGESA-N
XLogP4.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 54.43
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

methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
butyl 2,4,6,8-tetramethyltriacontanoate
CID 90425788
dodecyl (2R)-2-amino-4-methylpentanoate;hydrochloride
CID 156902414
tetradecyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 154585621
decyl 2-methylhexanoate
CID 86220664
hexyl 2-methyldodecanoate
CID 174392697

Frequently Asked Questions

What is the IUPAC name of 1-deuterioundecyl (4R)-4-amino-2-methylpentanoate?
The IUPAC name of 1-deuterioundecyl (4R)-4-amino-2-methylpentanoate (CID 90724162) is 1-deuterioundecyl (4R)-4-amino-2-methylpentanoate.
What is the SMILES notation for 1-deuterioundecyl (4R)-4-amino-2-methylpentanoate?
The canonical SMILES for 1-deuterioundecyl (4R)-4-amino-2-methylpentanoate is [2H]C(CCCCCCCCCC)OC(=O)C(C)C[C@@H](C)N.
What is the InChIKey of 1-deuterioundecyl (4R)-4-amino-2-methylpentanoate?
The InChIKey is TXDDVRLQPHMLBW-VOHSDGGESA-N. The full InChI is InChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-20-17(19)15(2)14-16(3)18/h15-16H,4-14,18H2,1-3H3/t15?,16-/m1/s1/i13D/t13?,15?,16-.
What are the key properties of 1-deuterioundecyl (4R)-4-amino-2-methylpentanoate?
1-deuterioundecyl (4R)-4-amino-2-methylpentanoate has a molecular weight of 286.48 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterioundecyl (4R)-4-amino-2-methylpentanoate is sourced from PubChem (CID 90724162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).