2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione

C21H30N6O6 — CID 141271750

IUPAC2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.NCCCCC(N)C(=O)O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C11H12N2O2.C6H14N2O2.C4H4N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-4-2-1-3-5(8)6(9)10;7-3-1-2-5-4(8)6-3/h1-4,6,9,13H,5,12H2,(H,14,15);5H,1-4,7-8H2,(H,9,10);1-2H,(H2,5,6,7,8)
InChIKeyBMONYNPGLPDYJE-UHFFFAOYSA-N
MW462.51 g/mol
LogP-0.29
Rot. Bonds8

About 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione

2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione (PubChem CID 141271750) has the molecular formula C21H30N6O6 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione
PubChem CID141271750
Molecular FormulaC21H30N6O6
Molecular Weight462.51 g/mol
Exact Mass462.22
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.NCCCCC(N)C(=O)O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C11H12N2O2.C6H14N2O2.C4H4N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-4-2-1-3-5(8)6(9)10;7-3-1-2-5-4(8)6-3/h1-4,6,9,13H,5,12H2,(H,14,15);5H,1-4,7-8H2,(H,9,10);1-2H,(H2,5,6,7,8)
InChIKeyBMONYNPGLPDYJE-UHFFFAOYSA-N
XLogP-0.29
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 5-0.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

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(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
CID 70188356
CID 70188356
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CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 102301634
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
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CID 19078905
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione (CID 141271750) is 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione is NC(Cc1c[nH]c2ccccc12)C(=O)O.NCCCCC(N)C(=O)O.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione?
The InChIKey is BMONYNPGLPDYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C6H14N2O2.C4H4N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-4-2-1-3-5(8)6(9)10;7-3-1-2-5-4(8)6-3/h1-4,6,9,13H,5,12H2,(H,14,15);5H,1-4,7-8H2,(H,9,10);1-2H,(H2,5,6,7,8).
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione?
2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione has a molecular weight of 462.51 g/mol, XLogP of -0.29, 8 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 141271750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).