(4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate

C21H26N6O8 — CID 91468550

IUPAC(4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate
SMILESCC(=O)Nc1ccc(OC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CCNC(=O)CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C21H26N6O8/c1-14(28)25-15-4-6-17(7-5-15)35-21(31)18(11-16-12-22-13-24-16)26-20(30)8-9-23-19(29)3-2-10-34-27(32)33/h4-7,12-13,18H,2-3,8-11H2,1H3,(H,22,24)(H,23,29)(H,25,28)(H,26,30)/t18-/m1/s1
InChIKeyJVNWYOGKWMDJIX-GOSISDBHSA-N
MW490.47 g/mol
LogP0.50
Rot. Bonds14

About (4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate

(4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate (PubChem CID 91468550) has the molecular formula C21H26N6O8 and a molecular weight of 490.47 g/mol. Its IUPAC name is (4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate
PubChem CID91468550
Molecular FormulaC21H26N6O8
Molecular Weight490.47 g/mol
Exact Mass490.18
IUPAC Name(4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate
SMILESCC(=O)Nc1ccc(OC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CCNC(=O)CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C21H26N6O8/c1-14(28)25-15-4-6-17(7-5-15)35-21(31)18(11-16-12-22-13-24-16)26-20(30)8-9-23-19(29)3-2-10-34-27(32)33/h4-7,12-13,18H,2-3,8-11H2,1H3,(H,22,24)(H,23,29)(H,25,28)(H,26,30)/t18-/m1/s1
InChIKeyJVNWYOGKWMDJIX-GOSISDBHSA-N
XLogP0.50
TPSA194.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride
CID 118913874
3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid
CID 118913814
(2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate
CID 118913842
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
CID 66571938
methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate
CID 118913817
2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 4193013
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid
CID 154500838
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-(prop-1-en-2-ylamino)propanamide
CID 153381551
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate?
The IUPAC name of (4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate (CID 91468550) is (4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate.
What is the SMILES notation for (4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate?
The canonical SMILES for (4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate is CC(=O)Nc1ccc(OC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CCNC(=O)CCCO[N+](=O)[O-])cc1.
What is the InChIKey of (4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate?
The InChIKey is JVNWYOGKWMDJIX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N6O8/c1-14(28)25-15-4-6-17(7-5-15)35-21(31)18(11-16-12-22-13-24-16)26-20(30)8-9-23-19(29)3-2-10-34-27(32)33/h4-7,12-13,18H,2-3,8-11H2,1H3,(H,22,24)(H,23,29)(H,25,28)(H,26,30)/t18-/m1/s1.
What are the key properties of (4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate?
(4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate has a molecular weight of 490.47 g/mol, XLogP of 0.50, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate is sourced from PubChem (CID 91468550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).