[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate

C21H22N2O3 — CID 7981141

IUPAC[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C21H22N2O3/c1-4-8-20(24)26-14(3)21(25)22-15-11-12-19-17(13-15)16-9-6-7-10-18(16)23(19)5-2/h4,6-14H,5H2,1-3H3,(H,22,25)/b8-4+/t14-/m0/s1
InChIKeyPTCWUSNJOXHUPM-PXYYCUNGSA-N
MW350.42 g/mol
LogP4.26
Rot. Bonds5

About [(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate

[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate (PubChem CID 7981141) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate
PubChem CID7981141
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C21H22N2O3/c1-4-8-20(24)26-14(3)21(25)22-15-11-12-19-17(13-15)16-9-6-7-10-18(16)23(19)5-2/h4,6-14H,5H2,1-3H3,(H,22,25)/b8-4+/t14-/m0/s1
InChIKeyPTCWUSNJOXHUPM-PXYYCUNGSA-N
XLogP4.26
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 2452104
(2R)-N-(9-ethylcarbazol-3-yl)-2-(4-methylphenoxy)propanamide
CID 1019882
2-(4-bromophenoxy)-N-(9-ethylcarbazol-3-yl)propanamide
CID 18837985
[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7274848
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 16796735
[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 7274835
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999930
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 16534700
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792266
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23999771
[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 41153030
5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid
CID 66657564

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate?
The IUPAC name of [(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate (CID 7981141) is [(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate.
What is the SMILES notation for [(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate?
The canonical SMILES for [(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC.
What is the InChIKey of [(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate?
The InChIKey is PTCWUSNJOXHUPM-PXYYCUNGSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-8-20(24)26-14(3)21(25)22-15-11-12-19-17(13-15)16-9-6-7-10-18(16)23(19)5-2/h4,6-14H,5H2,1-3H3,(H,22,25)/b8-4+/t14-/m0/s1.
What are the key properties of [(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate?
[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate has a molecular weight of 350.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate is sourced from PubChem (CID 7981141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).