2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid

C10H20N2O5S — CID 55121147

IUPAC2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid
SMILESCCNCCC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O5S/c1-3-11-6-4-9(13)12-8(10(14)15)5-7-18(2,16)17/h8,11H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyCYFHNHHISQSGNF-UHFFFAOYSA-N
MW280.35 g/mol
LogP-1.01
Rot. Bonds9

About 2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid

2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid (PubChem CID 55121147) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid
PubChem CID55121147
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid
SMILESCCNCCC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O5S/c1-3-11-6-4-9(13)12-8(10(14)15)5-7-18(2,16)17/h8,11H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyCYFHNHHISQSGNF-UHFFFAOYSA-N
XLogP-1.01
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(ethylamino)propanoylamino]pentanoic acid
CID 107565213
(2R)-2-[3-(ethylamino)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005141
(2R)-2-[3-(ethylamino)propanoylamino]hexanedioic acid
CID 114006779
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
CID 61144470
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43102610
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573
(2S)-2-(butanoylamino)-5-oxopentanoic acid
CID 174872507
2-(butanoylamino)-5-oxopentanoic acid
CID 123955857

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid (CID 55121147) is 2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid is CCNCCC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid?
The InChIKey is CYFHNHHISQSGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-3-11-6-4-9(13)12-8(10(14)15)5-7-18(2,16)17/h8,11H,3-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid?
2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid has a molecular weight of 280.35 g/mol, XLogP of -1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 55121147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).