(2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid

C14H17NO3 — CID 57269541

IUPAC(2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid
SMILESC=CC(=O)CCN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-2-12(16)8-9-15-13(14(17)18)10-11-6-4-3-5-7-11/h2-7,13,15H,1,8-10H2,(H,17,18)/t13-/m0/s1
InChIKeyKASJGANATHILOK-ZDUSSCGKSA-N
MW247.29 g/mol
LogP1.42
Rot. Bonds8

About (2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid

(2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid (PubChem CID 57269541) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid
PubChem CID57269541
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid
SMILESC=CC(=O)CCN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-2-12(16)8-9-15-13(14(17)18)10-11-6-4-3-5-7-11/h2-7,13,15H,1,8-10H2,(H,17,18)/t13-/m0/s1
InChIKeyKASJGANATHILOK-ZDUSSCGKSA-N
XLogP1.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
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(2S)-2-(benzylamino)-3-phenylpropanoic acid
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(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
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2-(pentylamino)-3-phenylpropanoic acid;hydrate
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CID 122037855
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
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2-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanoic acid
CID 67284187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid (CID 57269541) is (2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid is C=CC(=O)CCN[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid?
The InChIKey is KASJGANATHILOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-12(16)8-9-15-13(14(17)18)10-11-6-4-3-5-7-11/h2-7,13,15H,1,8-10H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid?
(2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 57269541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).