1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one

C15H17NO3 — CID 69477128

IUPAC1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(C(O)[C@H](C)N)c1C(=O)C=C
InChIInChI=1S/C15H17NO3/c1-4-12(17)10-7-6-8-11(15(19)9(3)16)14(10)13(18)5-2/h4-9,15,19H,1-2,16H2,3H3/t9-,15?/m0/s1
InChIKeyNHVCQTGHVWYOLY-HJULIUOESA-N
MW259.31 g/mol
LogP1.80
Rot. Bonds6

About 1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one

1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one (PubChem CID 69477128) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one
PubChem CID69477128
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(C(O)[C@H](C)N)c1C(=O)C=C
InChIInChI=1S/C15H17NO3/c1-4-12(17)10-7-6-8-11(15(19)9(3)16)14(10)13(18)5-2/h4-9,15,19H,1-2,16H2,3H3/t9-,15?/m0/s1
InChIKeyNHVCQTGHVWYOLY-HJULIUOESA-N
XLogP1.80
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one (CID 69477128) is 1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one is C=CC(=O)c1cccc(C(O)[C@H](C)N)c1C(=O)C=C.
What is the InChIKey of 1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one?
The InChIKey is NHVCQTGHVWYOLY-HJULIUOESA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-12(17)10-7-6-8-11(15(19)9(3)16)14(10)13(18)5-2/h4-9,15,19H,1-2,16H2,3H3/t9-,15?/m0/s1.
What are the key properties of 1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one?
1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one has a molecular weight of 259.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-amino-1-hydroxypropyl]-2-prop-2-enoylphenyl]prop-2-en-1-one is sourced from PubChem (CID 69477128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).