(2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal

C18H29NO2 — CID 174041181

IUPAC(2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal
SMILESCCC(C)[C@@H](c1ccccc1C)[C@H](C)OC[C@](C)(N)C=O
InChIInChI=1S/C18H29NO2/c1-6-13(2)17(16-10-8-7-9-14(16)3)15(4)21-12-18(5,19)11-20/h7-11,13,15,17H,6,12,19H2,1-5H3/t13?,15-,17+,18+/m0/s1
InChIKeyMPZDSTAIWHWTQS-XTYFKTPNSA-N
MW291.44 g/mol
LogP3.45
Rot. Bonds8

About (2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal

(2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal (PubChem CID 174041181) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal.

Molecular Properties

Compound Name(2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal
PubChem CID174041181
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal
SMILESCCC(C)[C@@H](c1ccccc1C)[C@H](C)OC[C@](C)(N)C=O
InChIInChI=1S/C18H29NO2/c1-6-13(2)17(16-10-8-7-9-14(16)3)15(4)21-12-18(5,19)11-20/h7-11,13,15,17H,6,12,19H2,1-5H3/t13?,15-,17+,18+/m0/s1
InChIKeyMPZDSTAIWHWTQS-XTYFKTPNSA-N
XLogP3.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
CID 135195203
[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
CID 135195216
[(2S,3R)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate
CID 135195218
[(2S,3R)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate
CID 135195220
[(2S,3S)-4-ethyl-3-(4-fluoro-2-methylphenyl)hexan-2-yl] (2S)-2-aminopropanoate
CID 135195224
[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate
CID 135195225
[(2R,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
CID 135195228
[(2S,3S)-3-(3-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
CID 135195267
[(2S,3S)-3-(5-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-aminopropanoate
CID 135195270
2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal
CID 139482128
2-amino-3-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxypropanal
CID 139482129
2-amino-3-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxypropanal
CID 146634424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal?
The IUPAC name of (2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal (CID 174041181) is (2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal.
What is the SMILES notation for (2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal?
The canonical SMILES for (2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal is CCC(C)[C@@H](c1ccccc1C)[C@H](C)OC[C@](C)(N)C=O.
What is the InChIKey of (2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal?
The InChIKey is MPZDSTAIWHWTQS-XTYFKTPNSA-N. The full InChI is InChI=1S/C18H29NO2/c1-6-13(2)17(16-10-8-7-9-14(16)3)15(4)21-12-18(5,19)11-20/h7-11,13,15,17H,6,12,19H2,1-5H3/t13?,15-,17+,18+/m0/s1.
What are the key properties of (2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal?
(2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal has a molecular weight of 291.44 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyl-3-[(2S,3S)-4-methyl-3-(2-methylphenyl)hexan-2-yl]oxypropanal is sourced from PubChem (CID 174041181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).