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

C22H21N3O3 — CID 175356072

IUPACbenzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole
SMILESNC(CC=O)C(=O)OCc1ccccc1.c1ccc2c(c1)[nH]c1cnccc12
InChIInChI=1S/C11H8N2.C11H13NO3/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;12-10(6-7-13)11(14)15-8-9-4-2-1-3-5-9/h1-7,13H;1-5,7,10H,6,8,12H2
InChIKeyMSAVREKQGJPJSI-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.36
Rot. Bonds5

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

benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole (PubChem CID 175356072) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Namebenzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole
PubChem CID175356072
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namebenzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole
SMILESNC(CC=O)C(=O)OCc1ccccc1.c1ccc2c(c1)[nH]c1cnccc12
InChIInChI=1S/C11H8N2.C11H13NO3/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;12-10(6-7-13)11(14)15-8-9-4-2-1-3-5-9/h1-7,13H;1-5,7,10H,6,8,12H2
InChIKeyMSAVREKQGJPJSI-UHFFFAOYSA-N
XLogP3.36
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole
CID 175386817
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
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
3-amino-3-(9H-pyrido[3,4-b]indol-6-yl)propanoic acid
CID 117390924
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate
CID 175372118
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole?
The IUPAC name of benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole (CID 175356072) is benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole.
What is the SMILES notation for benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole?
The canonical SMILES for benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole is NC(CC=O)C(=O)OCc1ccccc1.c1ccc2c(c1)[nH]c1cnccc12.
What is the InChIKey of benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole?
The InChIKey is MSAVREKQGJPJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2.C11H13NO3/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;12-10(6-7-13)11(14)15-8-9-4-2-1-3-5-9/h1-7,13H;1-5,7,10H,6,8,12H2.
What are the key properties of benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole?
benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole has a molecular weight of 375.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole is sourced from PubChem (CID 175356072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).