(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid

C28H47NO3 — CID 171116992

IUPAC(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)29-26(28(31)32)24-25-21-18-17-19-22-25/h17-19,21-22,26H,2-16,20,23-24H2,1H3,(H,29,30)(H,31,32)/t26-/m0/s1
InChIKeyRSXXDPZXTNQIHH-SANMLTNESA-N
MW445.69 g/mol
LogP7.45
Rot. Bonds21

About (2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid

(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid (PubChem CID 171116992) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is (2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
PubChem CID171116992
Molecular FormulaC28H47NO3
Molecular Weight445.69 g/mol
Exact Mass445.36
IUPAC Name(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)29-26(28(31)32)24-25-21-18-17-19-22-25/h17-19,21-22,26H,2-16,20,23-24H2,1H3,(H,29,30)(H,31,32)/t26-/m0/s1
InChIKeyRSXXDPZXTNQIHH-SANMLTNESA-N
XLogP7.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 57.45
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

3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
(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
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 (2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid (CID 171116992) is (2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid is CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid?
The InChIKey is RSXXDPZXTNQIHH-SANMLTNESA-N. The full InChI is InChI=1S/C28H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)29-26(28(31)32)24-25-21-18-17-19-22-25/h17-19,21-22,26H,2-16,20,23-24H2,1H3,(H,29,30)(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid?
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid has a molecular weight of 445.69 g/mol, XLogP of 7.45, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 171116992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).