ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid

C24H33NO3 — CID 169427528

IUPACethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
SMILESCC.CCC(=O)N(CCCc1ccccc1)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H27NO3.C2H6/c1-2-21(24)23(15-7-12-18-8-4-3-5-9-18)17-20-11-6-10-19(16-20)13-14-22(25)26;1-2/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,25,26);1-2H3
InChIKeyMQNQVOXIEVFJQG-UHFFFAOYSA-N
MW383.53 g/mol
LogP5.10
Rot. Bonds10

About ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid

ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid (PubChem CID 169427528) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Nameethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
PubChem CID169427528
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Nameethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
SMILESCC.CCC(=O)N(CCCc1ccccc1)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H27NO3.C2H6/c1-2-21(24)23(15-7-12-18-8-4-3-5-9-18)17-20-11-6-10-19(16-20)13-14-22(25)26;1-2/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,25,26);1-2H3
InChIKeyMQNQVOXIEVFJQG-UHFFFAOYSA-N
XLogP5.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
CID 59509204
N-benzyl-N-butylpropanamide
CID 12502571
3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
N-phenyl-N-(3-phenylpropyl)propanamide
CID 178077722
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
2-[propyl-[(3-propylphenyl)methyl]amino]acetic acid
CID 122040180
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid
CID 173367793
3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
CID 142845017

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid (CID 169427528) is ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid is CC.CCC(=O)N(CCCc1ccccc1)Cc1cccc(CCC(=O)O)c1.
What is the InChIKey of ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is MQNQVOXIEVFJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3.C2H6/c1-2-21(24)23(15-7-12-18-8-4-3-5-9-18)17-20-11-6-10-19(16-20)13-14-22(25)26;1-2/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,25,26);1-2H3.
What are the key properties of ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid?
ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 383.53 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 169427528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).