methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate

C24H39NO4 — CID 86583928

IUPACmethyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(27)25-22(21-26)24(28)29-2/h7-8,10-11,13-14,16-17,22,26H,3-6,9,12,15,18-21H2,1-2H3,(H,25,27)/b8-7-,11-10-,14-13-,17-16-/t22-/m0/s1
InChIKeyYWNVNYSPLTURKU-AQNSPSBUSA-N
MW405.58 g/mol
LogP4.78
Rot. Bonds17

About methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate (PubChem CID 86583928) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate
PubChem CID86583928
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(27)25-22(21-26)24(28)29-2/h7-8,10-11,13-14,16-17,22,26H,3-6,9,12,15,18-21H2,1-2H3,(H,25,27)/b8-7-,11-10-,14-13-,17-16-/t22-/m0/s1
InChIKeyYWNVNYSPLTURKU-AQNSPSBUSA-N
XLogP4.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 126512520
methyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
CID 90449496
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 125183521
[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
CID 142402364
3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid
CID 44592751
(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
CID 164519597
methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate
CID 126722993
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
[(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate
CID 147729582

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate (CID 86583928) is methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate?
The InChIKey is YWNVNYSPLTURKU-AQNSPSBUSA-N. The full InChI is InChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(27)25-22(21-26)24(28)29-2/h7-8,10-11,13-14,16-17,22,26H,3-6,9,12,15,18-21H2,1-2H3,(H,25,27)/b8-7-,11-10-,14-13-,17-16-/t22-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate has a molecular weight of 405.58 g/mol, XLogP of 4.78, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate is sourced from PubChem (CID 86583928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).