3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid

C29H38N2O4 — CID 70673825

IUPAC3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
SMILESC=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H38N2O4/c1-2-3-4-5-6-7-8-15-20-27(32)30-25(21-23-16-11-9-12-17-23)28(33)31-26(29(34)35)22-24-18-13-10-14-19-24/h2,9-14,16-19,25-26H,1,3-8,15,20-22H2,(H,30,32)(H,31,33)(H,34,35)
InChIKeyWNWOZZIBKRFVES-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.83
Rot. Bonds17

About 3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid

3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid (PubChem CID 70673825) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
PubChem CID70673825
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
SMILESC=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H38N2O4/c1-2-3-4-5-6-7-8-15-20-27(32)30-25(21-23-16-11-9-12-17-23)28(33)31-26(29(34)35)22-24-18-13-10-14-19-24/h2,9-14,16-19,25-26H,1,3-8,15,20-22H2,(H,30,32)(H,31,33)(H,34,35)
InChIKeyWNWOZZIBKRFVES-UHFFFAOYSA-N
XLogP4.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
CID 160842704
CID 160842704
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid (CID 70673825) is 3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid is C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid?
The InChIKey is WNWOZZIBKRFVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-2-3-4-5-6-7-8-15-20-27(32)30-25(21-23-16-11-9-12-17-23)28(33)31-26(29(34)35)22-24-18-13-10-14-19-24/h2,9-14,16-19,25-26H,1,3-8,15,20-22H2,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid?
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid has a molecular weight of 478.63 g/mol, XLogP of 4.83, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 70673825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).