5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid

C23H26N2O4 — CID 66657564

IUPAC5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid
SMILESCCC(C)OC(=O)C=C(CC(=O)O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C23H26N2O4/c1-4-15(3)29-23(28)14-17(13-22(26)27)24-16-10-11-21-19(12-16)18-8-6-7-9-20(18)25(21)5-2/h6-12,14-15,24H,4-5,13H2,1-3H3,(H,26,27)
InChIKeyZDQPCIXIVPQUAW-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.93
Rot. Bonds8

About 5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid

5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid (PubChem CID 66657564) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid
PubChem CID66657564
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid
SMILESCCC(C)OC(=O)C=C(CC(=O)O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C23H26N2O4/c1-4-15(3)29-23(28)14-17(13-22(26)27)24-16-10-11-21-19(12-16)18-8-6-7-9-20(18)25(21)5-2/h6-12,14-15,24H,4-5,13H2,1-3H3,(H,26,27)
InChIKeyZDQPCIXIVPQUAW-UHFFFAOYSA-N
XLogP4.93
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] (E)-but-2-enoate
CID 7981141
5-[(9-ethylcarbazol-3-yl)amino]-5-oxopentanoic acid
CID 3498432
phenyl N-(9-ethylcarbazol-3-yl)carbamate
CID 2182675
4-amino-N-(9-ethylcarbazol-3-yl)pentanamide
CID 120558708
N-(9-ethylcarbazol-3-yl)-2-sulfanylacetamide
CID 54424608
(2S)-2-benzylsulfanyl-N-(9-ethylcarbazol-3-yl)propanamide
CID 124582604
(2R)-N-(9-ethylcarbazol-3-yl)-2-(4-methylphenoxy)propanamide
CID 1019882
trans-(1S,2S)-1-N,2-N-bis(9-ethylcarbazol-3-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 2321929
3-ethoxy-N-(9-ethylcarbazol-3-yl)propanamide
CID 56502139
N-(9-ethylcarbazol-3-yl)-4-(methylamino)butanamide
CID 119672985
(2S)-2-(3,5-dimethylphenoxy)-N-(9-ethylcarbazol-3-yl)butanamide
CID 28988595
2-(4-bromophenoxy)-N-(9-ethylcarbazol-3-yl)propanamide
CID 18837985

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid?
The IUPAC name of 5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid (CID 66657564) is 5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid.
What is the SMILES notation for 5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid?
The canonical SMILES for 5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid is CCC(C)OC(=O)C=C(CC(=O)O)Nc1ccc2c(c1)c1ccccc1n2CC.
What is the InChIKey of 5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid?
The InChIKey is ZDQPCIXIVPQUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-15(3)29-23(28)14-17(13-22(26)27)24-16-10-11-21-19(12-16)18-8-6-7-9-20(18)25(21)5-2/h6-12,14-15,24H,4-5,13H2,1-3H3,(H,26,27).
What are the key properties of 5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid?
5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid has a molecular weight of 394.47 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxy-3-[(9-ethylcarbazol-3-yl)amino]-5-oxopent-3-enoic acid is sourced from PubChem (CID 66657564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).