ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate

C19H26N2O4 — CID 166422137

IUPACethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate
SMILESC=CC(=O)NCc1ccccc1C(=O)N[C@H](C(=O)OCC)C(C)(C)C
InChIInChI=1S/C19H26N2O4/c1-6-15(22)20-12-13-10-8-9-11-14(13)17(23)21-16(19(3,4)5)18(24)25-7-2/h6,8-11,16H,1,7,12H2,2-5H3,(H,20,22)(H,21,23)/t16-/m1/s1
InChIKeyZDNINFCHDRRGII-MRXNPFEDSA-N
MW346.43 g/mol
LogP2.20
Rot. Bonds7

About ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate

ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate (PubChem CID 166422137) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate
PubChem CID166422137
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nameethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate
SMILESC=CC(=O)NCc1ccccc1C(=O)N[C@H](C(=O)OCC)C(C)(C)C
InChIInChI=1S/C19H26N2O4/c1-6-15(22)20-12-13-10-8-9-11-14(13)17(23)21-16(19(3,4)5)18(24)25-7-2/h6,8-11,16H,1,7,12H2,2-5H3,(H,20,22)(H,21,23)/t16-/m1/s1
InChIKeyZDNINFCHDRRGII-MRXNPFEDSA-N
XLogP2.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.20
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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Related Compounds

N-[1-(2,5-dimethylphenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422255
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide
CID 166422175
N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422248
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422205
ethyl 3,3-dimethyl-2-(2-methylanilino)butanoate
CID 61324566
1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone
CID 171821442
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422230
N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422279
ethyl 3,3-dimethyl-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]butanoate
CID 114701619
propyl 2-[2-(propan-2-ylcarbamoyl)phenyl]acetate
CID 57116384

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate?
The IUPAC name of ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate (CID 166422137) is ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate.
What is the SMILES notation for ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate?
The canonical SMILES for ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate is C=CC(=O)NCc1ccccc1C(=O)N[C@H](C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate?
The InChIKey is ZDNINFCHDRRGII-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-6-15(22)20-12-13-10-8-9-11-14(13)17(23)21-16(19(3,4)5)18(24)25-7-2/h6,8-11,16H,1,7,12H2,2-5H3,(H,20,22)(H,21,23)/t16-/m1/s1.
What are the key properties of ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate?
ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate has a molecular weight of 346.43 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate is sourced from PubChem (CID 166422137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).