[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C17H17N3O7 — CID 25473450

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NC1CC1
InChIInChI=1S/C17H17N3O7/c1-8(17(24)27-9(2)14(21)18-10-6-7-10)19-15(22)11-4-3-5-12(20(25)26)13(11)16(19)23/h3-5,8-10H,6-7H2,1-2H3,(H,18,21)/t8-,9-/m0/s1
InChIKeyRTXREBAOXLVXRE-IUCAKERBSA-N
MW375.34 g/mol
LogP0.79
Rot. Bonds6

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 25473450) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID25473450
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NC1CC1
InChIInChI=1S/C17H17N3O7/c1-8(17(24)27-9(2)14(21)18-10-6-7-10)19-15(22)11-4-3-5-12(20(25)26)13(11)16(19)23/h3-5,8-10H,6-7H2,1-2H3,(H,18,21)/t8-,9-/m0/s1
InChIKeyRTXREBAOXLVXRE-IUCAKERBSA-N
XLogP0.79
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 26536679
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
2-(4-amino-1,3-dioxoisoindol-2-yl)-N-cyclopropylpropanamide
CID 115569478
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55610547
[2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate
CID 30552903
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 124721425
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 124739530
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 25473450) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is C[C@H](OC(=O)[C@H](C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is RTXREBAOXLVXRE-IUCAKERBSA-N. The full InChI is InChI=1S/C17H17N3O7/c1-8(17(24)27-9(2)14(21)18-10-6-7-10)19-15(22)11-4-3-5-12(20(25)26)13(11)16(19)23/h3-5,8-10H,6-7H2,1-2H3,(H,18,21)/t8-,9-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 375.34 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 25473450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).