benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole

C24H25N3O3 — CID 175386817

IUPACbenzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole
SMILESCC(C)(C=O)C(N)C(=O)OCc1ccccc1.c1ccc2c(c1)[nH]c1cnccc12
InChIInChI=1S/C13H17NO3.C11H8N2/c1-13(2,9-15)11(14)12(16)17-8-10-6-4-3-5-7-10;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h3-7,9,11H,8,14H2,1-2H3;1-7,13H
InChIKeyGGBBKXHDKNGSGS-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.00
Rot. Bonds5

About benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole

benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole (PubChem CID 175386817) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Namebenzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole
PubChem CID175386817
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namebenzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole
SMILESCC(C)(C=O)C(N)C(=O)OCc1ccccc1.c1ccc2c(c1)[nH]c1cnccc12
InChIInChI=1S/C13H17NO3.C11H8N2/c1-13(2,9-15)11(14)12(16)17-8-10-6-4-3-5-7-10;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h3-7,9,11H,8,14H2,1-2H3;1-7,13H
InChIKeyGGBBKXHDKNGSGS-UHFFFAOYSA-N
XLogP4.00
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole with MolForge

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Related Compounds

benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole
CID 175356072
benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole
CID 175372119
furan-2-carboxamide;9H-pyrido[3,4-b]indole
CID 175128472
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
3-amino-3-(9H-pyrido[3,4-b]indol-6-yl)propanoic acid
CID 117390924
benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate
CID 175372118
benzyl (2S)-2-aminopropanoate
CID 726858
(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride
CID 85291295
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
2-methyl-N-phenylmethoxy-1H-indole-3-carboxamide
CID 32579620

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole?
The IUPAC name of benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole (CID 175386817) is benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole.
What is the SMILES notation for benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole?
The canonical SMILES for benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole is CC(C)(C=O)C(N)C(=O)OCc1ccccc1.c1ccc2c(c1)[nH]c1cnccc12.
What is the InChIKey of benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole?
The InChIKey is GGBBKXHDKNGSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C11H8N2/c1-13(2,9-15)11(14)12(16)17-8-10-6-4-3-5-7-10;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h3-7,9,11H,8,14H2,1-2H3;1-7,13H.
What are the key properties of benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole?
benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole has a molecular weight of 403.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole is sourced from PubChem (CID 175386817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).