2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid

C31H54N2O4 — CID 70055517

IUPAC2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid
SMILESCCCCCCCCCCCCCCNC(Cc1ccccc1)C(O)CCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C31H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-23-32-27(24-26-19-16-15-17-20-26)28(34)21-22-29(35)33-30(25(2)3)31(36)37/h15-17,19-20,25,27-28,30,32,34H,4-14,18,21-24H2,1-3H3,(H,33,35)(H,36,37)
InChIKeySWNIQGVHMLIIJK-UHFFFAOYSA-N
MW518.78 g/mol
LogP6.25
Rot. Bonds23

About 2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid

2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 70055517) has the molecular formula C31H54N2O4 and a molecular weight of 518.78 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid
PubChem CID70055517
Molecular FormulaC31H54N2O4
Molecular Weight518.78 g/mol
Exact Mass518.41
IUPAC Name2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid
SMILESCCCCCCCCCCCCCCNC(Cc1ccccc1)C(O)CCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C31H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-23-32-27(24-26-19-16-15-17-20-26)28(34)21-22-29(35)33-30(25(2)3)31(36)37/h15-17,19-20,25,27-28,30,32,34H,4-14,18,21-24H2,1-3H3,(H,33,35)(H,36,37)
InChIKeySWNIQGVHMLIIJK-UHFFFAOYSA-N
XLogP6.25
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
CID 174536151
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide
CID 100971947
CID 160842704
CID 160842704
N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960
(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid
CID 91122441
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
(2S)-2-[[(2S,3S)-2-[[(4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 140717989
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid (CID 70055517) is 2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid is CCCCCCCCCCCCCCNC(Cc1ccccc1)C(O)CCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid?
The InChIKey is SWNIQGVHMLIIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-23-32-27(24-26-19-16-15-17-20-26)28(34)21-22-29(35)33-30(25(2)3)31(36)37/h15-17,19-20,25,27-28,30,32,34H,4-14,18,21-24H2,1-3H3,(H,33,35)(H,36,37).
What are the key properties of 2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid?
2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 518.78 g/mol, XLogP of 6.25, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-6-phenyl-5-(tetradecylamino)hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 70055517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).