2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid

C10H18N2O4S — CID 105352987

IUPAC2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)NCCNC(C)=O)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-3-8(10(15)16)17-6-9(14)12-5-4-11-7(2)13/h8H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyFXFIBNQVCCWJQN-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.16
Rot. Bonds8

About 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid

2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 105352987) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID105352987
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)NCCNC(C)=O)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-3-8(10(15)16)17-6-9(14)12-5-4-11-7(2)13/h8H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyFXFIBNQVCCWJQN-UHFFFAOYSA-N
XLogP-0.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid
CID 105353372
2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353336
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid
CID 105352825
3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid
CID 105353778
2-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]propanoic acid
CID 43467117
(2S)-2-[2-(2-acetamidoethylamino)-2-oxoethoxy]propanoic acid
CID 104876100
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
N-ethyl-2-(1-oxo-1-phenylbutan-2-yl)sulfanylacetamide
CID 114234064
N-(2-acetamidoethyl)-2-(3-amino-2-methylpropyl)sulfanylacetamide
CID 66227648
2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid
CID 65218166
2-(2-butoxy-2-oxoethyl)sulfanylbutanoic acid
CID 105352762
2-(3-acetamidopropanoylamino)ethylcarbamic acid
CID 19805641

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 105352987) is 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid is CCC(SCC(=O)NCCNC(C)=O)C(=O)O.
What is the InChIKey of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is FXFIBNQVCCWJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-3-8(10(15)16)17-6-9(14)12-5-4-11-7(2)13/h8H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid?
2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 262.33 g/mol, XLogP of -0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105352987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).