(4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid

C19H21N3O7 — CID 11025830

IUPAC(4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid
SMILESCOC(=O)C1CCCNN1C(=O)[C@H](CCC(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H21N3O7/c1-29-19(28)14-7-4-10-20-22(14)18(27)13(8-9-15(23)24)21-16(25)11-5-2-3-6-12(11)17(21)26/h2-3,5-6,13-14,20H,4,7-10H2,1H3,(H,23,24)/t13-,14?/m0/s1
InChIKeyPDBRVXJFSZHLRZ-LSLKUGRBSA-N
MW403.39 g/mol
LogP0.18
Rot. Bonds6

About (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid

(4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid (PubChem CID 11025830) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid
PubChem CID11025830
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name(4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid
SMILESCOC(=O)C1CCCNN1C(=O)[C@H](CCC(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H21N3O7/c1-29-19(28)14-7-4-10-20-22(14)18(27)13(8-9-15(23)24)21-16(25)11-5-2-3-6-12(11)17(21)26/h2-3,5-6,13-14,20H,4,7-10H2,1H3,(H,23,24)/t13-,14?/m0/s1
InChIKeyPDBRVXJFSZHLRZ-LSLKUGRBSA-N
XLogP0.18
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid with MolForge

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Related Compounds

tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate
CID 58357116
2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione
CID 59947320
methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 25483428
methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate
CID 131717896
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate
CID 134969894
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
methyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]piperidin-4-yl]carbamate
CID 108564528
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
methyl 1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazine-2-carboxylate
CID 156850093
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid (CID 11025830) is (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid is COC(=O)C1CCCNN1C(=O)[C@H](CCC(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid?
The InChIKey is PDBRVXJFSZHLRZ-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-29-19(28)14-7-4-10-20-22(14)18(27)13(8-9-15(23)24)21-16(25)11-5-2-3-6-12(11)17(21)26/h2-3,5-6,13-14,20H,4,7-10H2,1H3,(H,23,24)/t13-,14?/m0/s1.
What are the key properties of (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid?
(4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid has a molecular weight of 403.39 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 11025830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).