3-phenyl-2-(undecanoylamino)propanoic acid

C20H31NO3 — CID 71318408

IUPAC3-phenyl-2-(undecanoylamino)propanoic acid
SMILESCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16H2,1H3,(H,21,22)(H,23,24)
InChIKeyUGPDJNVVVPORCW-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.33
Rot. Bonds13

About 3-phenyl-2-(undecanoylamino)propanoic acid

3-phenyl-2-(undecanoylamino)propanoic acid (PubChem CID 71318408) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 3-phenyl-2-(undecanoylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(undecanoylamino)propanoic acid
PubChem CID71318408
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name3-phenyl-2-(undecanoylamino)propanoic acid
SMILESCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16H2,1H3,(H,21,22)(H,23,24)
InChIKeyUGPDJNVVVPORCW-UHFFFAOYSA-N
XLogP4.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(undecanoylamino)propanoic acid?
The IUPAC name of 3-phenyl-2-(undecanoylamino)propanoic acid (CID 71318408) is 3-phenyl-2-(undecanoylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(undecanoylamino)propanoic acid?
The canonical SMILES for 3-phenyl-2-(undecanoylamino)propanoic acid is CCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-(undecanoylamino)propanoic acid?
The InChIKey is UGPDJNVVVPORCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-phenyl-2-(undecanoylamino)propanoic acid?
3-phenyl-2-(undecanoylamino)propanoic acid has a molecular weight of 333.47 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(undecanoylamino)propanoic acid is sourced from PubChem (CID 71318408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).