3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid

C14H21N5O7 — CID 118913814

IUPAC3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid
SMILESO=C(CCCCO[N+](=O)[O-])NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H21N5O7/c20-12(3-1-2-6-26-19(24)25)16-5-4-13(21)18-11(14(22)23)7-10-8-15-9-17-10/h8-9,11H,1-7H2,(H,15,17)(H,16,20)(H,18,21)(H,22,23)
InChIKeyCFXRTHZIPCRLKE-UHFFFAOYSA-N
MW371.35 g/mol
LogP-0.59
Rot. Bonds13

About 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid

3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid (PubChem CID 118913814) has the molecular formula C14H21N5O7 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid
PubChem CID118913814
Molecular FormulaC14H21N5O7
Molecular Weight371.35 g/mol
Exact Mass371.14
IUPAC Name3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid
SMILESO=C(CCCCO[N+](=O)[O-])NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H21N5O7/c20-12(3-1-2-6-26-19(24)25)16-5-4-13(21)18-11(14(22)23)7-10-8-15-9-17-10/h8-9,11H,1-7H2,(H,15,17)(H,16,20)(H,18,21)(H,22,23)
InChIKeyCFXRTHZIPCRLKE-UHFFFAOYSA-N
XLogP-0.59
TPSA176.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
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

methyl 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoate;hydrochloride
CID 118913874
(2,2,2-trifluoroacetyl) (2S)-3-(1H-imidazol-5-yl)-2-[3-(6-nitrooxyhexanoylamino)propanoylamino]propanoate
CID 118913842
(4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate
CID 91468550
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
CID 66571938
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
CID 123248896
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid (CID 118913814) is 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid is O=C(CCCCO[N+](=O)[O-])NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid?
The InChIKey is CFXRTHZIPCRLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O7/c20-12(3-1-2-6-26-19(24)25)16-5-4-13(21)18-11(14(22)23)7-10-8-15-9-17-10/h8-9,11H,1-7H2,(H,15,17)(H,16,20)(H,18,21)(H,22,23).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid has a molecular weight of 371.35 g/mol, XLogP of -0.59, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[3-(5-nitrooxypentanoylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 118913814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).