[(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H46N2O4 — CID 137379740

IUPAC[(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H](N)CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-23(28)22(26)21-27-24(29)31-25(2,3)4/h8-9,11-12,22H,5-7,10,13-21,26H2,1-4H3,(H,27,29)/b9-8-,12-11-/t22-/m0/s1
InChIKeyILUJSRXVMCHLBJ-FQPCFBMWSA-N
MW438.65 g/mol
LogP5.80
Rot. Bonds17

About [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 137379740) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID137379740
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name[(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H](N)CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-23(28)22(26)21-27-24(29)31-25(2,3)4/h8-9,11-12,22H,5-7,10,13-21,26H2,1-4H3,(H,27,29)/b9-8-,12-11-/t22-/m0/s1
InChIKeyILUJSRXVMCHLBJ-FQPCFBMWSA-N
XLogP5.80
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]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

butoxycarbonyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54230347
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate
CID 164814123
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate
CID 91247723
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate
CID 87815188
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate
CID 123961126
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 137379740) is [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H](N)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ILUJSRXVMCHLBJ-FQPCFBMWSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-23(28)22(26)21-27-24(29)31-25(2,3)4/h8-9,11-12,22H,5-7,10,13-21,26H2,1-4H3,(H,27,29)/b9-8-,12-11-/t22-/m0/s1.
What are the key properties of [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 438.65 g/mol, XLogP of 5.80, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-heptadeca-9,12-dienyl] (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 137379740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).