3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one

C13H17NO3 — CID 135129436

IUPAC3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one
SMILESC=C(C(C)=O)c1ccc(C[C@H](N)C(O)O)cc1
InChIInChI=1S/C13H17NO3/c1-8(9(2)15)11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,12-13,16-17H,1,7,14H2,2H3/t12-/m0/s1
InChIKeyUXJJACFFQYQYMZ-LBPRGKRZSA-N
MW235.28 g/mol
LogP0.47
Rot. Bonds5

About 3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one

3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one (PubChem CID 135129436) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one
PubChem CID135129436
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one
SMILESC=C(C(C)=O)c1ccc(C[C@H](N)C(O)O)cc1
InChIInChI=1S/C13H17NO3/c1-8(9(2)15)11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,12-13,16-17H,1,7,14H2,2H3/t12-/m0/s1
InChIKeyUXJJACFFQYQYMZ-LBPRGKRZSA-N
XLogP0.47
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
CID 134407020
(2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol
CID 130242528
3-(4-sulfanylphenyl)but-3-en-2-one
CID 143392805
(3R,4S)-4-amino-3-hydroxy-5-phenylpentan-2-one
CID 59897360
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
2-benzyl-3-methylbut-3-enoic acid
CID 57064643
2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid
CID 46185415
(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
CID 102494901
(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid
CID 57148038
1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 10176333
[amino-[4-[(2R)-2,3-diamino-3-oxopropyl]phenyl]methylidene]azanium
CID 16740996
2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid
CID 90304880

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one?
The IUPAC name of 3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one (CID 135129436) is 3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one?
The canonical SMILES for 3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one is C=C(C(C)=O)c1ccc(C[C@H](N)C(O)O)cc1.
What is the InChIKey of 3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one?
The InChIKey is UXJJACFFQYQYMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(9(2)15)11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,12-13,16-17H,1,7,14H2,2H3/t12-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one?
3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one has a molecular weight of 235.28 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-amino-3,3-dihydroxypropyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 135129436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).