2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid

C10H18N2O5S — CID 63958361

IUPAC2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
SMILESCSCCCNC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-18-6-2-5-11-10(17)12-7(9(15)16)3-4-8(13)14/h7H,2-6H2,1H3,(H,13,14)(H,15,16)(H2,11,12,17)
InChIKeyDLHZIIPAZKNOKH-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.36
Rot. Bonds9

About 2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid

2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid (PubChem CID 63958361) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
PubChem CID63958361
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
SMILESCSCCCNC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-18-6-2-5-11-10(17)12-7(9(15)16)3-4-8(13)14/h7H,2-6H2,1H3,(H,13,14)(H,15,16)(H2,11,12,17)
InChIKeyDLHZIIPAZKNOKH-UHFFFAOYSA-N
XLogP0.36
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
4-amino-2-(3-methylsulfanylpropylcarbamoylamino)-4-oxobutanoic acid
CID 63957721
(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid
CID 114126333
(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
CID 82944278
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172
5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid
CID 114248323
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid?
The IUPAC name of 2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid (CID 63958361) is 2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for 2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid?
The canonical SMILES for 2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid is CSCCCNC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid?
The InChIKey is DLHZIIPAZKNOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-18-6-2-5-11-10(17)12-7(9(15)16)3-4-8(13)14/h7H,2-6H2,1H3,(H,13,14)(H,15,16)(H2,11,12,17).
What are the key properties of 2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid?
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid has a molecular weight of 278.33 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 63958361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).