methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate

C26H48N4O3 — CID 132968908

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C26H48N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-26(32)30-24(25(31)33-2)20-23-21-27-22-29-23/h21-22,24H,3-20H2,1-2H3,(H,27,29)(H2,28,30,32)/t24-/m0/s1
InChIKeyZIXRAGNWHQZKEF-DEOSSOPVSA-N
MW464.70 g/mol
LogP6.05
Rot. Bonds21

About methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate (PubChem CID 132968908) has the molecular formula C26H48N4O3 and a molecular weight of 464.70 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate
PubChem CID132968908
Molecular FormulaC26H48N4O3
Molecular Weight464.70 g/mol
Exact Mass464.37
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C26H48N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-26(32)30-24(25(31)33-2)20-23-21-27-22-29-23/h21-22,24H,3-20H2,1-2H3,(H,27,29)(H2,28,30,32)/t24-/m0/s1
InChIKeyZIXRAGNWHQZKEF-DEOSSOPVSA-N
XLogP6.05
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 21122343
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
methyl 3-(1H-imidazol-5-yl)-2-[4-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butanoylamino]propanoate
CID 100929994
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate (CID 132968908) is methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate is CCCCCCCCCCCCCCCCCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate?
The InChIKey is ZIXRAGNWHQZKEF-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H48N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-26(32)30-24(25(31)33-2)20-23-21-27-22-29-23/h21-22,24H,3-20H2,1-2H3,(H,27,29)(H2,28,30,32)/t24-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate has a molecular weight of 464.70 g/mol, XLogP of 6.05, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate is sourced from PubChem (CID 132968908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).