(2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid

C30H51NO3 — CID 162804495

IUPAC(2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid
SMILESCCCCCCC=CC[C@H](CC)CC[C@H](CCN)[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C30H51NO3/c1-4-6-7-8-9-10-12-15-25(5-2)18-20-27(22-23-31)28(29(24(3)32)30(33)34)21-19-26-16-13-11-14-17-26/h10-14,16-17,24-25,27-29,32H,4-9,15,18-23,31H2,1-3H3,(H,33,34)/t24-,25-,27+,28-,29+/m0/s1
InChIKeyIMDWSLVMYBVGNG-DCJUPOQYSA-N
MW473.74 g/mol
LogP7.01
Rot. Bonds20

About (2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid

(2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid (PubChem CID 162804495) has the molecular formula C30H51NO3 and a molecular weight of 473.74 g/mol. Its IUPAC name is (2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid.

Molecular Properties

Compound Name(2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid
PubChem CID162804495
Molecular FormulaC30H51NO3
Molecular Weight473.74 g/mol
Exact Mass473.39
IUPAC Name(2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid
SMILESCCCCCCC=CC[C@H](CC)CC[C@H](CCN)[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O
InChIInChI=1S/C30H51NO3/c1-4-6-7-8-9-10-12-15-25(5-2)18-20-27(22-23-31)28(29(24(3)32)30(33)34)21-19-26-16-13-11-14-17-26/h10-14,16-17,24-25,27-29,32H,4-9,15,18-23,31H2,1-3H3,(H,33,34)/t24-,25-,27+,28-,29+/m0/s1
InChIKeyIMDWSLVMYBVGNG-DCJUPOQYSA-N
XLogP7.01
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162865010
(E)-1-phenyldodec-5-en-3-ol
CID 15370002
7-(2-phenylethyl)hexadec-9-enoic acid
CID 162961291
[(Z)-heptadec-10-enyl]benzene
CID 175397737
heptadec-4-enylbenzene
CID 173163087
dodec-4-enylbenzene
CID 54018856
nonadec-10-enylbenzene
CID 54264053
(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid
CID 163103153
(Z)-octadec-9-en-1-amine;phenylmethanamine
CID 68964749
(Z)-octadec-9-enoic acid;phenylmethanamine
CID 56592825
3-ethylundecylbenzene
CID 101046196
(Z)-2-hydroxy-18-phenyloctadec-9-enoic acid
CID 67655950

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid?
The IUPAC name of (2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid (CID 162804495) is (2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid.
What is the SMILES notation for (2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid?
The canonical SMILES for (2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid is CCCCCCC=CC[C@H](CC)CC[C@H](CCN)[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O.
What is the InChIKey of (2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid?
The InChIKey is IMDWSLVMYBVGNG-DCJUPOQYSA-N. The full InChI is InChI=1S/C30H51NO3/c1-4-6-7-8-9-10-12-15-25(5-2)18-20-27(22-23-31)28(29(24(3)32)30(33)34)21-19-26-16-13-11-14-17-26/h10-14,16-17,24-25,27-29,32H,4-9,15,18-23,31H2,1-3H3,(H,33,34)/t24-,25-,27+,28-,29+/m0/s1.
What are the key properties of (2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid?
(2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid has a molecular weight of 473.74 g/mol, XLogP of 7.01, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,7R)-4-(2-aminoethyl)-7-ethyl-2-[(1S)-1-hydroxyethyl]-3-(2-phenylethyl)hexadec-9-enoic acid is sourced from PubChem (CID 162804495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).