[(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate

C19H29NO6 — CID 90143533

IUPAC[(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate
SMILESCCC[C@H](CCc1ccccc1)OC(=O)C(CO)NC(=O)C(CO)CO
InChIInChI=1S/C19H29NO6/c1-2-6-16(10-9-14-7-4-3-5-8-14)26-19(25)17(13-23)20-18(24)15(11-21)12-22/h3-5,7-8,15-17,21-23H,2,6,9-13H2,1H3,(H,20,24)/t16-,17?/m1/s1
InChIKeyGLLMLDBCTOQGIH-TZHYSIJRSA-N
MW367.44 g/mol
LogP0.41
Rot. Bonds12

About [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate

[(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate (PubChem CID 90143533) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Name[(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate
PubChem CID90143533
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name[(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate
SMILESCCC[C@H](CCc1ccccc1)OC(=O)C(CO)NC(=O)C(CO)CO
InChIInChI=1S/C19H29NO6/c1-2-6-16(10-9-14-7-4-3-5-8-14)26-19(25)17(13-23)20-18(24)15(11-21)12-22/h3-5,7-8,15-17,21-23H,2,6,9-13H2,1H3,(H,20,24)/t16-,17?/m1/s1
InChIKeyGLLMLDBCTOQGIH-TZHYSIJRSA-N
XLogP0.41
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate with MolForge

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Related Compounds

[(3R)-6-methyl-1-phenylheptan-3-yl] 3-hydroxy-2-(2-hydroxypropanoylamino)propanoate
CID 90141798
1-phenylhexan-3-yl hydrogen carbonate
CID 67178978
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
CID 22620509
(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid
CID 104983409
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-hydroxypropanoic acid
CID 104984630
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate
CID 155594508
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate?
The IUPAC name of [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate (CID 90143533) is [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate.
What is the SMILES notation for [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate?
The canonical SMILES for [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate is CCC[C@H](CCc1ccccc1)OC(=O)C(CO)NC(=O)C(CO)CO.
What is the InChIKey of [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate?
The InChIKey is GLLMLDBCTOQGIH-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H29NO6/c1-2-6-16(10-9-14-7-4-3-5-8-14)26-19(25)17(13-23)20-18(24)15(11-21)12-22/h3-5,7-8,15-17,21-23H,2,6,9-13H2,1H3,(H,20,24)/t16-,17?/m1/s1.
What are the key properties of [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate?
[(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate has a molecular weight of 367.44 g/mol, XLogP of 0.41, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate is sourced from PubChem (CID 90143533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).