methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate

C23H43NO4 — CID 59971387

IUPACmethyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate
SMILESCCCCC[C@H](NC(=O)C(CC(C)C)[C@@H](/C=C/C(C)C)CCCO)C(=O)OC
InChIInChI=1S/C23H43NO4/c1-7-8-9-12-21(23(27)28-6)24-22(26)20(16-18(4)5)19(11-10-15-25)14-13-17(2)3/h13-14,17-21,25H,7-12,15-16H2,1-6H3,(H,24,26)/b14-13+/t19-,20?,21+/m1/s1
InChIKeyXOBXZMUROSWZMD-HEQQTUPASA-N
MW397.60 g/mol
LogP4.49
Rot. Bonds15

About methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate

methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate (PubChem CID 59971387) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate
PubChem CID59971387
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Namemethyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate
SMILESCCCCC[C@H](NC(=O)C(CC(C)C)[C@@H](/C=C/C(C)C)CCCO)C(=O)OC
InChIInChI=1S/C23H43NO4/c1-7-8-9-12-21(23(27)28-6)24-22(26)20(16-18(4)5)19(11-10-15-25)14-13-17(2)3/h13-14,17-21,25H,7-12,15-16H2,1-6H3,(H,24,26)/b14-13+/t19-,20?,21+/m1/s1
InChIKeyXOBXZMUROSWZMD-HEQQTUPASA-N
XLogP4.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 54.49
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'}

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Related Compounds

N-oleoyl leucine
CID 52922067
N-oleoyl isoleucine
CID 52922065
(Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester
CID 139589881
methyl (2S)-2-[[(Z)-3-hydroxyhexadec-9-enoyl]amino]propanoate
CID 145955241
(2R)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 135240011
dodecyl 3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]propanoate
CID 44315402
2-(2-propylpentanoylamino)ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 162658603
cis-(+)-12-Oxo-phytodienoyl-(S)-isoleucine
CID 25190949
N-(3R-(15-methyl-3-(13-methyl-tetradecenoyloxy)-hexadecanoyl)-glycyl)-L-serine
CID 138454219
N-(3R-(15-methyl-3-(13-methyl-tetradecanoyloxy)-hexadecanoyl)-glycyl)-L-serine methyl ester
CID 138454220
(2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid
CID 101284893
(Z)-N-15-carboxypentadec-9-enoyl-L-alanine methyl ester
CID 139589880

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate?
The IUPAC name of methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate (CID 59971387) is methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate.
What is the SMILES notation for methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate?
The canonical SMILES for methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate is CCCCC[C@H](NC(=O)C(CC(C)C)[C@@H](/C=C/C(C)C)CCCO)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate?
The InChIKey is XOBXZMUROSWZMD-HEQQTUPASA-N. The full InChI is InChI=1S/C23H43NO4/c1-7-8-9-12-21(23(27)28-6)24-22(26)20(16-18(4)5)19(11-10-15-25)14-13-17(2)3/h13-14,17-21,25H,7-12,15-16H2,1-6H3,(H,24,26)/b14-13+/t19-,20?,21+/m1/s1.
What are the key properties of methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate?
methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate has a molecular weight of 397.60 g/mol, XLogP of 4.49, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E,2R,3R)-3-(3-hydroxypropyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate is sourced from PubChem (CID 59971387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).