benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole

C32H39N3O5 — CID 174738101

IUPACbenzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole
SMILESCC(C)C(C=O)C(N)C(=O)OCc1ccccc1.CC1(C)COC(Cc2nccc3c2[nH]c2ccccc23)OC1
InChIInChI=1S/C18H20N2O2.C14H19NO3/c1-18(2)10-21-16(22-11-18)9-15-17-13(7-8-19-15)12-5-3-4-6-14(12)20-17;1-10(2)12(8-16)13(15)14(17)18-9-11-6-4-3-5-7-11/h3-8,16,20H,9-11H2,1-2H3;3-8,10,12-13H,9,15H2,1-2H3
InChIKeyRHWFKALUSJQSDR-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.19
Rot. Bonds8

About benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole

benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole (PubChem CID 174738101) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Namebenzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole
PubChem CID174738101
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Namebenzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole
SMILESCC(C)C(C=O)C(N)C(=O)OCc1ccccc1.CC1(C)COC(Cc2nccc3c2[nH]c2ccccc23)OC1
InChIInChI=1S/C18H20N2O2.C14H19NO3/c1-18(2)10-21-16(22-11-18)9-15-17-13(7-8-19-15)12-5-3-4-6-14(12)20-17;1-10(2)12(8-16)13(15)14(17)18-9-11-6-4-3-5-7-11/h3-8,16,20H,9-11H2,1-2H3;3-8,10,12-13H,9,15H2,1-2H3
InChIKeyRHWFKALUSJQSDR-UHFFFAOYSA-N
XLogP5.19
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-amino-3-formyl-4-methylpentanoate;9-methoxy-1-methylpyrido[3,4-b]indole
CID 174737949
1-(2-propan-2-yloxyethyl)-9H-pyrido[3,4-b]indole
CID 151654527
benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate
CID 175372118
benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole
CID 175386817
benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole
CID 175356072
2-[(2S,5R)-5-methyl-5-(9H-pyrido[3,4-b]indol-1-ylmethyl)oxolan-2-yl]propan-2-yl acetate
CID 23243272
1-(3-methylbut-2-enyl)-9H-pyrido[3,4-b]indole
CID 163409626
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
(2R,3S,4R,6S)-2-methyl-6-[2-(9H-pyrido[3,4-b]indol-1-yl)ethoxy]oxane-3,4-diol
CID 101164488
5-methyl-2-(2-methylpropyl)-5-phenylmethoxy-1,3-dioxane
CID 21397275
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole?
The IUPAC name of 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) is benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole.
What is the SMILES notation for benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole?
The canonical SMILES for benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole is CC(C)C(C=O)C(N)C(=O)OCc1ccccc1.CC1(C)COC(Cc2nccc3c2[nH]c2ccccc23)OC1.
What is the InChIKey of benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole?
The InChIKey is RHWFKALUSJQSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.C14H19NO3/c1-18(2)10-21-16(22-11-18)9-15-17-13(7-8-19-15)12-5-3-4-6-14(12)20-17;1-10(2)12(8-16)13(15)14(17)18-9-11-6-4-3-5-7-11/h3-8,16,20H,9-11H2,1-2H3;3-8,10,12-13H,9,15H2,1-2H3.
What are the key properties of benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole?
benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole has a molecular weight of 545.68 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-formyl-4-methylpentanoate;1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 174738101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).