benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole

C24H24N4O4 — CID 175372119

IUPACbenzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole
SMILESNC(=O)CC(C=O)C(N)C(=O)OCc1ccccc1.c1ccc2c(c1)[nH]c1cnccc12
InChIInChI=1S/C13H16N2O4.C11H8N2/c14-11(17)6-10(7-16)12(15)13(18)19-8-9-4-2-1-3-5-9;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-5,7,10,12H,6,8,15H2,(H2,14,17);1-7,13H
InChIKeyJGKASQCIZYQSDG-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.46
Rot. Bonds7

About benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole

benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole (PubChem CID 175372119) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Namebenzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole
PubChem CID175372119
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namebenzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole
SMILESNC(=O)CC(C=O)C(N)C(=O)OCc1ccccc1.c1ccc2c(c1)[nH]c1cnccc12
InChIInChI=1S/C13H16N2O4.C11H8N2/c14-11(17)6-10(7-16)12(15)13(18)19-8-9-4-2-1-3-5-9;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-5,7,10,12H,6,8,15H2,(H2,14,17);1-7,13H
InChIKeyJGKASQCIZYQSDG-UHFFFAOYSA-N
XLogP2.46
TPSA141.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole
CID 175356072
benzyl 2-amino-3,3-dimethyl-4-oxobutanoate;9H-pyrido[3,4-b]indole
CID 175386817
benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate
CID 175372118
furan-2-carboxamide;9H-pyrido[3,4-b]indole
CID 175128472
benzyl 2-amino-5-(ethylamino)-3-formyl-5-oxopentanoate
CID 174782020
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)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
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
benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate
CID 10266957

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole?
The IUPAC name of benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole (CID 175372119) is benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole.
What is the SMILES notation for benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole?
The canonical SMILES for benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole is NC(=O)CC(C=O)C(N)C(=O)OCc1ccccc1.c1ccc2c(c1)[nH]c1cnccc12.
What is the InChIKey of benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole?
The InChIKey is JGKASQCIZYQSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4.C11H8N2/c14-11(17)6-10(7-16)12(15)13(18)19-8-9-4-2-1-3-5-9;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-5,7,10,12H,6,8,15H2,(H2,14,17);1-7,13H.
What are the key properties of benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole?
benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole has a molecular weight of 432.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole is sourced from PubChem (CID 175372119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).