2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine

C32H35N13O5 — CID 22723886

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine
SMILESNC(=O)c1cccnc1.NC(Cc1c[nH]c2ccccc12)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O.c1cncnc1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C11H12N2O2.C6H9N3O2.C6H6N2O.C5H4N4.C4H4N2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-5(6(10)11)1-4-2-8-3-9-4;7-6(9)5-2-1-3-8-4-5;1-4-5(8-2-6-1)9-3-7-4;1-2-5-4-6-3-1/h1-4,6,9,13H,5,12H2,(H,14,15);2-3,5H,1,7H2,(H,8,9)(H,10,11);1-4H,(H2,7,9);1-3H,(H,6,7,8,9);1-4H
InChIKeyHHSFCKHUBWZEME-UHFFFAOYSA-N
MW681.72 g/mol
LogP1.50
Rot. Bonds7

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine (PubChem CID 22723886) has the molecular formula C32H35N13O5 and a molecular weight of 681.72 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine
PubChem CID22723886
Molecular FormulaC32H35N13O5
Molecular Weight681.72 g/mol
Exact Mass681.29
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine
SMILESNC(=O)c1cccnc1.NC(Cc1c[nH]c2ccccc12)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O.c1cncnc1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C11H12N2O2.C6H9N3O2.C6H6N2O.C5H4N4.C4H4N2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-5(6(10)11)1-4-2-8-3-9-4;7-6(9)5-2-1-3-8-4-5;1-4-5(8-2-6-1)9-3-7-4;1-2-5-4-6-3-1/h1-4,6,9,13H,5,12H2,(H,14,15);2-3,5H,1,7H2,(H,8,9)(H,10,11);1-4H,(H2,7,9);1-3H,(H,6,7,8,9);1-4H
InChIKeyHHSFCKHUBWZEME-UHFFFAOYSA-N
XLogP1.50
TPSA307.33 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 51.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine (CID 22723886) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine is NC(=O)c1cccnc1.NC(Cc1c[nH]c2ccccc12)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O.c1cncnc1.c1ncc2[nH]cnc2n1.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine?
The InChIKey is HHSFCKHUBWZEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C6H9N3O2.C6H6N2O.C5H4N4.C4H4N2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-5(6(10)11)1-4-2-8-3-9-4;7-6(9)5-2-1-3-8-4-5;1-4-5(8-2-6-1)9-3-7-4;1-2-5-4-6-3-1/h1-4,6,9,13H,5,12H2,(H,14,15);2-3,5H,1,7H2,(H,8,9)(H,10,11);1-4H,(H2,7,9);1-3H,(H,6,7,8,9);1-4H.
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine has a molecular weight of 681.72 g/mol, XLogP of 1.50, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;7H-purine;pyridine-3-carboxamide;pyrimidine is sourced from PubChem (CID 22723886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).