methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate

C21H30N2O4 — CID 142093353

IUPACmethyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate
SMILESC=Cc1cccc(CC(NC(=O)CNC(=O)CCCCCC)C(=O)OC)c1
InChIInChI=1S/C21H30N2O4/c1-4-6-7-8-12-19(24)22-15-20(25)23-18(21(26)27-3)14-17-11-9-10-16(5-2)13-17/h5,9-11,13,18H,2,4,6-8,12,14-15H2,1,3H3,(H,22,24)(H,23,25)
InChIKeyIVLTWSLDIFSEPK-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.62
Rot. Bonds12

About methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate

methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate (PubChem CID 142093353) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate
PubChem CID142093353
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate
SMILESC=Cc1cccc(CC(NC(=O)CNC(=O)CCCCCC)C(=O)OC)c1
InChIInChI=1S/C21H30N2O4/c1-4-6-7-8-12-19(24)22-15-20(25)23-18(21(26)27-3)14-17-11-9-10-16(5-2)13-17/h5,9-11,13,18H,2,4,6-8,12,14-15H2,1,3H3,(H,22,24)(H,23,25)
InChIKeyIVLTWSLDIFSEPK-UHFFFAOYSA-N
XLogP2.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
N-[2-[[2-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]heptanamide
CID 176965756
methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
CID 118648720
[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
CID 10101246
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate?
The IUPAC name of methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate (CID 142093353) is methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate is C=Cc1cccc(CC(NC(=O)CNC(=O)CCCCCC)C(=O)OC)c1.
What is the InChIKey of methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate?
The InChIKey is IVLTWSLDIFSEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-6-7-8-12-19(24)22-15-20(25)23-18(21(26)27-3)14-17-11-9-10-16(5-2)13-17/h5,9-11,13,18H,2,4,6-8,12,14-15H2,1,3H3,(H,22,24)(H,23,25).
What are the key properties of methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate?
methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate has a molecular weight of 374.48 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethenylphenyl)-2-[[2-(heptanoylamino)acetyl]amino]propanoate is sourced from PubChem (CID 142093353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).