(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid

C14H17NO3 — CID 107563876

IUPAC(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-2-6-12(14(17)18)15-13(16)10-9-11-7-4-3-5-8-11/h3-5,7-10,12H,2,6H2,1H3,(H,15,16)(H,17,18)/b10-9+/t12-/m0/s1
InChIKeyXDESHWSWGPFPLS-VMPCVLLUSA-N
MW247.29 g/mol
LogP2.07
Rot. Bonds6

About (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid

(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid (PubChem CID 107563876) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
PubChem CID107563876
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-2-6-12(14(17)18)15-13(16)10-9-11-7-4-3-5-8-11/h3-5,7-10,12H,2,6H2,1H3,(H,15,16)(H,17,18)/b10-9+/t12-/m0/s1
InChIKeyXDESHWSWGPFPLS-VMPCVLLUSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630849
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid (CID 107563876) is (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid is CCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid?
The InChIKey is XDESHWSWGPFPLS-VMPCVLLUSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-6-12(14(17)18)15-13(16)10-9-11-7-4-3-5-8-11/h3-5,7-10,12H,2,6H2,1H3,(H,15,16)(H,17,18)/b10-9+/t12-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid?
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 107563876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).