(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid

C16H22N2O3 — CID 79009478

IUPAC(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)C=Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(2)15(16(20)21)17-14(19)10-7-12-5-8-13(9-6-12)18(3)4/h5-11,15H,1-4H3,(H,17,19)(H,20,21)/t15-/m1/s1
InChIKeyFOYIUZGJFMPAMB-OAHLLOKOSA-N
MW290.36 g/mol
LogP1.99
Rot. Bonds6

About (2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid

(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid (PubChem CID 79009478) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
PubChem CID79009478
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)C=Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(2)15(16(20)21)17-14(19)10-7-12-5-8-13(9-6-12)18(3)4/h5-11,15H,1-4H3,(H,17,19)(H,20,21)/t15-/m1/s1
InChIKeyFOYIUZGJFMPAMB-OAHLLOKOSA-N
XLogP1.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 92925443
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
3-[4-(dimethylamino)phenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252202
(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39399219
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096
(2S,3R)-3-hydroxy-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 104964358
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid
CID 77061287

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid (CID 79009478) is (2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)C=Cc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid?
The InChIKey is FOYIUZGJFMPAMB-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)15(16(20)21)17-14(19)10-7-12-5-8-13(9-6-12)18(3)4/h5-11,15H,1-4H3,(H,17,19)(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid?
(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79009478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).