benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate

C24H22N4O4 — CID 175372118

IUPACbenzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate
SMILESNC(=O)CC(C=O)[C@H](Nc1nccc2c1[nH]c1ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C24H22N4O4/c25-20(30)12-16(13-29)21(24(31)32-14-15-6-2-1-3-7-15)28-23-22-18(10-11-26-23)17-8-4-5-9-19(17)27-22/h1-11,13,16,21,27H,12,14H2,(H2,25,30)(H,26,28)/t16?,21-/m0/s1
InChIKeyFVWUHKQRLVDKRS-MRNPHLECSA-N
MW430.46 g/mol
LogP2.93
Rot. Bonds9

About benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate

benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate (PubChem CID 175372118) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate
PubChem CID175372118
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Namebenzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate
SMILESNC(=O)CC(C=O)[C@H](Nc1nccc2c1[nH]c1ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C24H22N4O4/c25-20(30)12-16(13-29)21(24(31)32-14-15-6-2-1-3-7-15)28-23-22-18(10-11-26-23)17-8-4-5-9-19(17)27-22/h1-11,13,16,21,27H,12,14H2,(H2,25,30)(H,26,28)/t16?,21-/m0/s1
InChIKeyFVWUHKQRLVDKRS-MRNPHLECSA-N
XLogP2.93
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.93
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 2,5-diamino-3-formyl-5-oxopentanoate;9H-pyrido[3,4-b]indole
CID 175372119
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
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
9H-pyrido[3,4-b]indol-1-yl carbamate
CID 91488177
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
CID 141467656
(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 141093615
benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate
CID 10266957
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
benzyl 4-amino-2-benzamido-4-oxobutanoate
CID 14420399
tert-butyl N-[2-phenyl-1-(9H-pyrido[3,4-b]indol-1-yl)ethyl]carbamate
CID 10091617

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate?
The IUPAC name of benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate (CID 175372118) is benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate.
What is the SMILES notation for benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate?
The canonical SMILES for benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate is NC(=O)CC(C=O)[C@H](Nc1nccc2c1[nH]c1ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate?
The InChIKey is FVWUHKQRLVDKRS-MRNPHLECSA-N. The full InChI is InChI=1S/C24H22N4O4/c25-20(30)12-16(13-29)21(24(31)32-14-15-6-2-1-3-7-15)28-23-22-18(10-11-26-23)17-8-4-5-9-19(17)27-22/h1-11,13,16,21,27H,12,14H2,(H2,25,30)(H,26,28)/t16?,21-/m0/s1.
What are the key properties of benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate?
benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate has a molecular weight of 430.46 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-amino-3-formyl-5-oxo-2-(9H-pyrido[3,4-b]indol-1-ylamino)pentanoate is sourced from PubChem (CID 175372118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).