benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole

C27H31N3O4 — CID 174737949

IUPACbenzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole
SMILESCC(C)C(C=O)C(N)C(=O)OCc1ccccc1.COn1c2ccccc2c2ccnc(C)c21
InChIInChI=1S/C14H19NO3.C13H12N2O/c1-10(2)12(8-16)13(15)14(17)18-9-11-6-4-3-5-7-11;1-9-13-11(7-8-14-9)10-5-3-4-6-12(10)15(13)16-2/h3-8,10,12-13H,9,15H2,1-2H3;3-8H,1-2H3
InChIKeyHCTZSGKRYUCDEJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.08
Rot. Bonds7

About benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole

benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole (PubChem CID 174737949) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole.

Molecular Properties

Compound Namebenzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole
PubChem CID174737949
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namebenzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole
SMILESCC(C)C(C=O)C(N)C(=O)OCc1ccccc1.COn1c2ccccc2c2ccnc(C)c21
InChIInChI=1S/C14H19NO3.C13H12N2O/c1-10(2)12(8-16)13(15)14(17)18-9-11-6-4-3-5-7-11;1-9-13-11(7-8-14-9)10-5-3-4-6-12(10)15(13)16-2/h3-8,10,12-13H,9,15H2,1-2H3;3-8H,1-2H3
InChIKeyHCTZSGKRYUCDEJ-UHFFFAOYSA-N
XLogP4.08
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole with MolForge

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Related Compounds

benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole
CID 174738101
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-amino-3-hydroxypentanoate
CID 68991672

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole?
The IUPAC name of benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole (CID 174737949) is benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole.
What is the SMILES notation for benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole?
The canonical SMILES for benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole is CC(C)C(C=O)C(N)C(=O)OCc1ccccc1.COn1c2ccccc2c2ccnc(C)c21.
What is the InChIKey of benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole?
The InChIKey is HCTZSGKRYUCDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C13H12N2O/c1-10(2)12(8-16)13(15)14(17)18-9-11-6-4-3-5-7-11;1-9-13-11(7-8-14-9)10-5-3-4-6-12(10)15(13)16-2/h3-8,10,12-13H,9,15H2,1-2H3;3-8H,1-2H3.
What are the key properties of benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole?
benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole has a molecular weight of 461.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 174737949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).