3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate

C12H20N6O5 — CID 66571938

IUPAC3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
SMILESNCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCCO[N+](=O)[O-]
InChIInChI=1S/C12H20N6O5/c13-3-2-11(19)17-10(6-9-7-14-8-16-9)12(20)15-4-1-5-23-18(21)22/h7-8,10H,1-6,13H2,(H,14,16)(H,15,20)(H,17,19)/t10-/m0/s1
InChIKeySMHVQNAXIXUOKJ-JTQLQIEISA-N
MW328.33 g/mol
LogP-1.50
Rot. Bonds11

About 3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate

3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate (PubChem CID 66571938) has the molecular formula C12H20N6O5 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate.

Molecular Properties

Compound Name3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
PubChem CID66571938
Molecular FormulaC12H20N6O5
Molecular Weight328.33 g/mol
Exact Mass328.15
IUPAC Name3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
SMILESNCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCCO[N+](=O)[O-]
InChIInChI=1S/C12H20N6O5/c13-3-2-11(19)17-10(6-9-7-14-8-16-9)12(20)15-4-1-5-23-18(21)22/h7-8,10H,1-6,13H2,(H,14,16)(H,15,20)(H,17,19)/t10-/m0/s1
InChIKeySMHVQNAXIXUOKJ-JTQLQIEISA-N
XLogP-1.50
TPSA165.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-1.50
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

(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
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
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 16657359
N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 11556284
(4-acetamidophenyl) (2R)-3-(1H-imidazol-5-yl)-2-[3-(4-nitrooxybutanoylamino)propanoylamino]propanoate
CID 91468550
2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide
CID 102010308
S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
CID 87745263
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71587844
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate?
The IUPAC name of 3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate (CID 66571938) is 3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate.
What is the SMILES notation for 3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate?
The canonical SMILES for 3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate is NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCCO[N+](=O)[O-].
What is the InChIKey of 3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate?
The InChIKey is SMHVQNAXIXUOKJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N6O5/c13-3-2-11(19)17-10(6-9-7-14-8-16-9)12(20)15-4-1-5-23-18(21)22/h7-8,10H,1-6,13H2,(H,14,16)(H,15,20)(H,17,19)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate?
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate has a molecular weight of 328.33 g/mol, XLogP of -1.50, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate is sourced from PubChem (CID 66571938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).