methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine

C13H23N5O4 — CID 156823675

IUPACmethyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine
SMILESCCCN.COC(=O)CCNC(=O)c1nc(NC=O)cn1C
InChIInChI=1S/C10H14N4O4.C3H9N/c1-14-5-7(12-6-15)13-9(14)10(17)11-4-3-8(16)18-2;1-2-3-4/h5-6H,3-4H2,1-2H3,(H,11,17)(H,12,15);2-4H2,1H3
InChIKeyZLTSPARQQMTBDQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP-0.36
Rot. Bonds7

About methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine

methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine (PubChem CID 156823675) has the molecular formula C13H23N5O4 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine.

Molecular Properties

Compound Namemethyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine
PubChem CID156823675
Molecular FormulaC13H23N5O4
Molecular Weight313.36 g/mol
Exact Mass313.18
IUPAC Namemethyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine
SMILESCCCN.COC(=O)CCNC(=O)c1nc(NC=O)cn1C
InChIInChI=1S/C10H14N4O4.C3H9N/c1-14-5-7(12-6-15)13-9(14)10(17)11-4-3-8(16)18-2;1-2-3-4/h5-6H,3-4H2,1-2H3,(H,11,17)(H,12,15);2-4H2,1H3
InChIKeyZLTSPARQQMTBDQ-UHFFFAOYSA-N
XLogP-0.36
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 43665875
methyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate
CID 66390867
N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
CID 102047568
N-[5-(butylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[3-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide;N-[3-[(1,5-dimethylpyrrol-3-yl)amino]-3-oxopropyl]-4-formamido-1-methylimidazole-2-carboxamide;ethane;ethyl 4-formamido-1-methylimidazole-2-carboxylate;methanol;1-methylimidazole-2-carbaldehyde
CID 170622944
2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium
CID 102212881
methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 157168866
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]propanoate
CID 62787060
tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
CID 166694349
tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
CID 175402456
N-(1,2-dimethylimidazol-4-yl)formamide
CID 168980267
methyl 3-[2-(aminomethyl)butanoylamino]propanoate
CID 65228741
ethyl 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylpyrrole-2-carbonyl)amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylate
CID 163403880

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine?
The IUPAC name of methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine (CID 156823675) is methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine.
What is the SMILES notation for methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine?
The canonical SMILES for methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine is CCCN.COC(=O)CCNC(=O)c1nc(NC=O)cn1C.
What is the InChIKey of methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine?
The InChIKey is ZLTSPARQQMTBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4.C3H9N/c1-14-5-7(12-6-15)13-9(14)10(17)11-4-3-8(16)18-2;1-2-3-4/h5-6H,3-4H2,1-2H3,(H,11,17)(H,12,15);2-4H2,1H3.
What are the key properties of methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine?
methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine has a molecular weight of 313.36 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-formamido-1-methylimidazole-2-carbonyl)amino]propanoate;propan-1-amine is sourced from PubChem (CID 156823675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).