CID 170846631

C9H15NNa2O5S — CID 170846631

IUPAC—
SMILESCSCCC(NC(=O)CCC(=O)O)C(=O)O.[Na].[Na]
InChIInChI=1S/C9H15NO5S.2Na/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13;;/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15);;
InChIKeySBJXQBIDUWWNHS-UHFFFAOYSA-N
MW295.27 g/mol
LogP-0.59
Rot. Bonds8

About CID 170846631

CID 170846631 (PubChem CID 170846631) has the molecular formula C9H15NNa2O5S and a molecular weight of 295.27 g/mol.

Molecular Properties

Compound NameCID 170846631
PubChem CID170846631
Molecular FormulaC9H15NNa2O5S
Molecular Weight295.27 g/mol
Exact Mass295.05
IUPAC Name—
SMILESCSCCC(NC(=O)CCC(=O)O)C(=O)O.[Na].[Na]
InChIInChI=1S/C9H15NO5S.2Na/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13;;/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15);;
InChIKeySBJXQBIDUWWNHS-UHFFFAOYSA-N
XLogP-0.59
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze CID 170846631 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
5-[[1-[[4-carboxy-1-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
CID 22209781
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152551
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
CID 170843089
CID 170843089
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100

Frequently Asked Questions

What is the IUPAC name of CID 170846631?
The IUPAC name of CID 170846631 (CID 170846631) is not available.
What is the SMILES notation for CID 170846631?
The canonical SMILES for CID 170846631 is CSCCC(NC(=O)CCC(=O)O)C(=O)O.[Na].[Na].
What is the InChIKey of CID 170846631?
The InChIKey is SBJXQBIDUWWNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S.2Na/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13;;/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15);;.
What are the key properties of CID 170846631?
CID 170846631 has a molecular weight of 295.27 g/mol, XLogP of -0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170846631 is sourced from PubChem (CID 170846631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).