methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate

C22H23N3O7 — CID 10741815

IUPACmethyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OCc1ccccc1)N1Cc2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C22H23N3O7/c1-31-21(27)19(8-5-11-23-22(28)32-14-15-6-3-2-4-7-15)24-13-16-12-17(25(29)30)9-10-18(16)20(24)26/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyNQVPDCZCTYLTJH-IBGZPJMESA-N
MW441.44 g/mol
LogP2.80
Rot. Bonds9

About methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate

methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 10741815) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
PubChem CID10741815
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Namemethyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OCc1ccccc1)N1Cc2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C22H23N3O7/c1-31-21(27)19(8-5-11-23-22(28)32-14-15-6-3-2-4-7-15)24-13-16-12-17(25(29)30)9-10-18(16)20(24)26/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyNQVPDCZCTYLTJH-IBGZPJMESA-N
XLogP2.80
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
4-nitrobenzyl N-(4-tert-butylbenzoyl)glycinate
CID 1309979
methyl 4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate
CID 2787705
Ethyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788214
2-[(4-Nitrobenzoyl)amino]ethyl 4-nitrobenzoate
CID 2726054
4-nitrobenzyl N-benzoylglycinate
CID 891412
methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoate
CID 12005403
Methyl 4-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)-2-phenylacetamido]benzoate
CID 16020763
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate
CID 5091951
(4-Nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate
CID 15945640
2-{2-[(Mesitylamino)carbonyl]-1-pyrrolidinyl}ethyl 3-nitrobenzoate
CID 15945740
N6-[(Benzyloxy)carbonyl]-N2-(3-nitrobenzoyl)-L-lysine
CID 44586533

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate (CID 10741815) is methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@H](CCCNC(=O)OCc1ccccc1)N1Cc2cc([N+](=O)[O-])ccc2C1=O.
What is the InChIKey of methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is NQVPDCZCTYLTJH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O7/c1-31-21(27)19(8-5-11-23-22(28)32-14-15-6-3-2-4-7-15)24-13-16-12-17(25(29)30)9-10-18(16)20(24)26/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3,(H,23,28)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate?
methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 441.44 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-nitro-3-oxo-1H-isoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 10741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).