sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate

C21H31N2NaO4 — CID 175435679

IUPACsodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate
SMILESCCCCCCCCCC(=O)[O-].NC(Cc1c[nH]c2ccccc12)C(=O)O.[Na+]
InChIInChI=1S/C11H12N2O2.C10H20O2.Na/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2-3-4-5-6-7-8-9-10(11)12;/h1-4,6,9,13H,5,12H2,(H,14,15);2-9H2,1H3,(H,11,12);/q;;+1/p-1
InChIKeyIKTMPZGEIIVQRA-UHFFFAOYSA-M
MW398.48 g/mol
LogP0.00
Rot. Bonds11

About sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate

sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate (PubChem CID 175435679) has the molecular formula C21H31N2NaO4 and a molecular weight of 398.48 g/mol. Its IUPAC name is sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate.

Molecular Properties

Compound Namesodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate
PubChem CID175435679
Molecular FormulaC21H31N2NaO4
Molecular Weight398.48 g/mol
Exact Mass398.22
IUPAC Namesodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate
SMILESCCCCCCCCCC(=O)[O-].NC(Cc1c[nH]c2ccccc12)C(=O)O.[Na+]
InChIInChI=1S/C11H12N2O2.C10H20O2.Na/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2-3-4-5-6-7-8-9-10(11)12;/h1-4,6,9,13H,5,12H2,(H,14,15);2-9H2,1H3,(H,11,12);/q;;+1/p-1
InChIKeyIKTMPZGEIIVQRA-UHFFFAOYSA-M
XLogP0.00
TPSA119.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
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(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
CID 70188356
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2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
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2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
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2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
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acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate?
The IUPAC name of sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate (CID 175435679) is sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate.
What is the SMILES notation for sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate?
The canonical SMILES for sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate is CCCCCCCCCC(=O)[O-].NC(Cc1c[nH]c2ccccc12)C(=O)O.[Na+].
What is the InChIKey of sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate?
The InChIKey is IKTMPZGEIIVQRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2O2.C10H20O2.Na/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2-3-4-5-6-7-8-9-10(11)12;/h1-4,6,9,13H,5,12H2,(H,14,15);2-9H2,1H3,(H,11,12);/q;;+1/p-1.
What are the key properties of sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate?
sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate has a molecular weight of 398.48 g/mol, XLogP of 0.00, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate is sourced from PubChem (CID 175435679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).