sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid

C19H30NNaO4 — CID 89052494

IUPACsodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid
SMILESCCCCCCCCCC(=O)O.N[C@@H](Cc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C10H20O2.C9H11NO2.Na/c1-2-3-4-5-6-7-8-9-10(11)12;10-8(9(11)12)6-7-4-2-1-3-5-7;/h2-9H2,1H3,(H,11,12);1-5,8H,6,10H2,(H,11,12);/q;;+1/p-1/t;8-;/m.0./s1
InChIKeyPKQKMXCWAWONPR-JGUUTJLBSA-M
MW359.44 g/mol
LogP-0.48
Rot. Bonds11

About sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid

sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid (PubChem CID 89052494) has the molecular formula C19H30NNaO4 and a molecular weight of 359.44 g/mol. Its IUPAC name is sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid.

Molecular Properties

Compound Namesodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid
PubChem CID89052494
Molecular FormulaC19H30NNaO4
Molecular Weight359.44 g/mol
Exact Mass359.21
IUPAC Namesodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid
SMILESCCCCCCCCCC(=O)O.N[C@@H](Cc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C10H20O2.C9H11NO2.Na/c1-2-3-4-5-6-7-8-9-10(11)12;10-8(9(11)12)6-7-4-2-1-3-5-7;/h2-9H2,1H3,(H,11,12);1-5,8H,6,10H2,(H,11,12);/q;;+1/p-1/t;8-;/m.0./s1
InChIKeyPKQKMXCWAWONPR-JGUUTJLBSA-M
XLogP-0.48
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
potassium 2-amino-3-phenylpropanoate
CID 23692488
(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid
CID 67531425
(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
CID 90108351
heptanoic acid;methane;phenylmethanamine
CID 158877001
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
2-amino-1-phenylheptan-3-one;hydrochloride
CID 142731464
sodium;octadecanoic acid;acetate
CID 174431188
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid?
The IUPAC name of sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid (CID 89052494) is sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid.
What is the SMILES notation for sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid?
The canonical SMILES for sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid is CCCCCCCCCC(=O)O.N[C@@H](Cc1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid?
The InChIKey is PKQKMXCWAWONPR-JGUUTJLBSA-M. The full InChI is InChI=1S/C10H20O2.C9H11NO2.Na/c1-2-3-4-5-6-7-8-9-10(11)12;10-8(9(11)12)6-7-4-2-1-3-5-7;/h2-9H2,1H3,(H,11,12);1-5,8H,6,10H2,(H,11,12);/q;;+1/p-1/t;8-;/m.0./s1.
What are the key properties of sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid?
sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid has a molecular weight of 359.44 g/mol, XLogP of -0.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid is sourced from PubChem (CID 89052494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).