disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate

C22H32N2Na2O5 — CID 159379842

IUPACdisodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
SMILESC.CC(C)CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-].CC(C)CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H20N2O3.C5H10O2.CH4.2Na/c1-10(2)7-15(19)18-14(16(20)21)8-11-9-17-13-6-4-3-5-12(11)13;1-4(2)3-5(6)7;;;/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21);4H,3H2,1-2H3,(H,6,7);1H4;;/q;;;2*+1/p-2
InChIKeyLKTPAKUKFNFEJE-UHFFFAOYSA-L
MW450.49 g/mol
LogP-4.58
Rot. Bonds8

About disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate

disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate (PubChem CID 159379842) has the molecular formula C22H32N2Na2O5 and a molecular weight of 450.49 g/mol. Its IUPAC name is disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate.

Molecular Properties

Compound Namedisodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
PubChem CID159379842
Molecular FormulaC22H32N2Na2O5
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC Namedisodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
SMILESC.CC(C)CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-].CC(C)CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H20N2O3.C5H10O2.CH4.2Na/c1-10(2)7-15(19)18-14(16(20)21)8-11-9-17-13-6-4-3-5-12(11)13;1-4(2)3-5(6)7;;;/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21);4H,3H2,1-2H3,(H,6,7);1H4;;/q;;;2*+1/p-2
InChIKeyLKTPAKUKFNFEJE-UHFFFAOYSA-L
XLogP-4.58
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 5-4.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate with MolForge

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 110187481
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099

Frequently Asked Questions

What is the IUPAC name of disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate?
The IUPAC name of disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate (CID 159379842) is disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate.
What is the SMILES notation for disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate?
The canonical SMILES for disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate is C.CC(C)CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-].CC(C)CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate?
The InChIKey is LKTPAKUKFNFEJE-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H20N2O3.C5H10O2.CH4.2Na/c1-10(2)7-15(19)18-14(16(20)21)8-11-9-17-13-6-4-3-5-12(11)13;1-4(2)3-5(6)7;;;/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21);4H,3H2,1-2H3,(H,6,7);1H4;;/q;;;2*+1/p-2.
What are the key properties of disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate?
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate has a molecular weight of 450.49 g/mol, XLogP of -4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate is sourced from PubChem (CID 159379842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).