(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one

C13H17NO2 — CID 170070468

IUPAC(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
SMILESC=CCOc1ccc(C[C@H](N)C(C)=O)cc1
InChIInChI=1S/C13H17NO2/c1-3-8-16-12-6-4-11(5-7-12)9-13(14)10(2)15/h3-7,13H,1,8-9,14H2,2H3/t13-/m0/s1
InChIKeyMRAIPKWNVLBPKH-ZDUSSCGKSA-N
MW219.28 g/mol
LogP1.71
Rot. Bonds6

About (3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one

(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one (PubChem CID 170070468) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
PubChem CID170070468
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
SMILESC=CCOc1ccc(C[C@H](N)C(C)=O)cc1
InChIInChI=1S/C13H17NO2/c1-3-8-16-12-6-4-11(5-7-12)9-13(14)10(2)15/h3-7,13H,1,8-9,14H2,2H3/t13-/m0/s1
InChIKeyMRAIPKWNVLBPKH-ZDUSSCGKSA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid
CID 143493409
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
CID 66847088
2-amino-N-cyclopropylsulfonyl-3-(4-prop-2-enoxyphenyl)propanamide
CID 90122451
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one
CID 59660716
methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate
CID 102183908
N-ethyl-1-(4-prop-2-enoxyphenyl)propan-2-amine
CID 115494903
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride
CID 159787435
(4S)-2,6-dimethyl-4-[(4-prop-2-enoxyphenyl)methyl]heptan-3-one
CID 160834749
[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
CID 90134477
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one?
The IUPAC name of (3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one (CID 170070468) is (3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one?
The canonical SMILES for (3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one is C=CCOc1ccc(C[C@H](N)C(C)=O)cc1.
What is the InChIKey of (3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one?
The InChIKey is MRAIPKWNVLBPKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-8-16-12-6-4-11(5-7-12)9-13(14)10(2)15/h3-7,13H,1,8-9,14H2,2H3/t13-/m0/s1.
What are the key properties of (3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one?
(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one has a molecular weight of 219.28 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one is sourced from PubChem (CID 170070468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).