5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid

C11H21N3O4S — CID 114248323

IUPAC5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid
SMILESCCSCCCNC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C11H21N3O4S/c1-2-19-7-3-6-13-11(18)14-8(10(16)17)4-5-9(12)15/h8H,2-7H2,1H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyKCBFEYBKSUJGEF-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.15
Rot. Bonds10

About 5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid

5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid (PubChem CID 114248323) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is 5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid
PubChem CID114248323
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid
SMILESCCSCCCNC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C11H21N3O4S/c1-2-19-7-3-6-13-11(18)14-8(10(16)17)4-5-9(12)15/h8H,2-7H2,1H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyKCBFEYBKSUJGEF-UHFFFAOYSA-N
XLogP0.15
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.15
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

5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid
CID 107830921
(2R)-5-amino-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 107831147
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288
(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
CID 62273655
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034
5-amino-5-oxo-2-(3-propoxypropylcarbamoylamino)pentanoic acid
CID 82943639
(2R)-5-amino-2-(3-ethoxypropylcarbamoylamino)-5-oxopentanoic acid
CID 114006057
(2R)-5-amino-2-[3-(diethylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107830495
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
CID 115521247

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid (CID 114248323) is 5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid is CCSCCCNC(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid?
The InChIKey is KCBFEYBKSUJGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-2-19-7-3-6-13-11(18)14-8(10(16)17)4-5-9(12)15/h8H,2-7H2,1H3,(H2,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid?
5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.15, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 114248323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).