sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate

C16H19N2NaO2 — CID 126456184

IUPACsodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate
SMILESCC(C)(C)/C=N/[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+]
InChIInChI=1S/C16H20N2O2.Na/c1-16(2,3)10-18-14(15(19)20)8-11-9-17-13-7-5-4-6-12(11)13;/h4-7,9-10,14,17H,8H2,1-3H3,(H,19,20);/q;+1/p-1/b18-10+;/t14-;/m1./s1
InChIKeySMHWPCRIMQAEPL-COOYJIGJSA-M
MW294.33 g/mol
LogP-1.05
Rot. Bonds4

About sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate

sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 126456184) has the molecular formula C16H19N2NaO2 and a molecular weight of 294.33 g/mol. Its IUPAC name is sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namesodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate
PubChem CID126456184
Molecular FormulaC16H19N2NaO2
Molecular Weight294.33 g/mol
Exact Mass294.13
IUPAC Namesodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate
SMILESCC(C)(C)/C=N/[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+]
InChIInChI=1S/C16H20N2O2.Na/c1-16(2,3)10-18-14(15(19)20)8-11-9-17-13-7-5-4-6-12(11)13;/h4-7,9-10,14,17H,8H2,1-3H3,(H,19,20);/q;+1/p-1/b18-10+;/t14-;/m1./s1
InChIKeySMHWPCRIMQAEPL-COOYJIGJSA-M
XLogP-1.05
TPSA68.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one
CID 70834795
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
1-(1H-indol-3-yl)butan-2-ylazanium acetate
CID 26411
2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate
CID 4518578

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate (CID 126456184) is sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate is CC(C)(C)/C=N/[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is SMHWPCRIMQAEPL-COOYJIGJSA-M. The full InChI is InChI=1S/C16H20N2O2.Na/c1-16(2,3)10-18-14(15(19)20)8-11-9-17-13-7-5-4-6-12(11)13;/h4-7,9-10,14,17H,8H2,1-3H3,(H,19,20);/q;+1/p-1/b18-10+;/t14-;/m1./s1.
What are the key properties of sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate?
sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 294.33 g/mol, XLogP of -1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 126456184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).