benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate

C19H17N3O5 — CID 11199431

IUPACbenzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17N3O5/c1-12(20-19(26)27-11-13-7-3-2-4-8-13)16(23)21-22-17(24)14-9-5-6-10-15(14)18(22)25/h2-10,12H,11H2,1H3,(H,20,26)(H,21,23)
InChIKeyQEQKODSDGJZIRI-UHFFFAOYSA-N
MW367.36 g/mol
LogP1.63
Rot. Bonds5

About benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 11199431) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID11199431
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Namebenzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17N3O5/c1-12(20-19(26)27-11-13-7-3-2-4-8-13)16(23)21-22-17(24)14-9-5-6-10-15(14)18(22)25/h2-10,12H,11H2,1H3,(H,20,26)(H,21,23)
InChIKeyQEQKODSDGJZIRI-UHFFFAOYSA-N
XLogP1.63
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 11013114
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 11199431) is benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QEQKODSDGJZIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-12(20-19(26)27-11-13-7-3-2-4-8-13)16(23)21-22-17(24)14-9-5-6-10-15(14)18(22)25/h2-10,12H,11H2,1H3,(H,20,26)(H,21,23).
What are the key properties of benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 367.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11199431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).