N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H26N2O6 — CID 173398122

IUPACN-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)N(C(=O)CN)[C@H](C=O)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O6/c1-29-19-12-17(13-20(30-2)23(19)31-3)9-10-21(27)25(22(28)14-24)18(15-26)11-16-7-5-4-6-8-16/h4-10,12-13,15,18H,11,14,24H2,1-3H3/t18-/m0/s1
InChIKeyPXVQXLJYGQKZDC-SFHVURJKSA-N
MW426.47 g/mol
LogP1.85
Rot. Bonds10

About N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 173398122) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID173398122
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC NameN-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)N(C(=O)CN)[C@H](C=O)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O6/c1-29-19-12-17(13-20(30-2)23(19)31-3)9-10-21(27)25(22(28)14-24)18(15-26)11-16-7-5-4-6-8-16/h4-10,12-13,15,18H,11,14,24H2,1-3H3/t18-/m0/s1
InChIKeyPXVQXLJYGQKZDC-SFHVURJKSA-N
XLogP1.85
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
(E)-N'-(2-phenylacetyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 24637532
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
(E)-N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891342
N,N-bis(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74346559
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
CID 5477763
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 140983317
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 173398122) is N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)N(C(=O)CN)[C@H](C=O)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is PXVQXLJYGQKZDC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-29-19-12-17(13-20(30-2)23(19)31-3)9-10-21(27)25(22(28)14-24)18(15-26)11-16-7-5-4-6-8-16/h4-10,12-13,15,18H,11,14,24H2,1-3H3/t18-/m0/s1.
What are the key properties of N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 426.47 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoacetyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 173398122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).