(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid

C15H19NO3 — CID 119366534

IUPAC(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
SMILESC=CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h2,4,6-9,13H,1,3,5,10-11H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyWKIYRPMXSDLKSD-ZDUSSCGKSA-N
MW261.32 g/mol
LogP2.15
Rot. Bonds8

About (2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid

(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid (PubChem CID 119366534) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
PubChem CID119366534
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
SMILESC=CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h2,4,6-9,13H,1,3,5,10-11H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyWKIYRPMXSDLKSD-ZDUSSCGKSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
(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
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid
CID 146471456
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid (CID 119366534) is (2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid is C=CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid?
The InChIKey is WKIYRPMXSDLKSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h2,4,6-9,13H,1,3,5,10-11H2,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid?
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 119366534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).