2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid

C10H19NO3S2 — CID 104588503

IUPAC2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCCSCCC(C)NC(=O)CSCC(=O)O
InChIInChI=1S/C10H19NO3S2/c1-3-15-5-4-8(2)11-9(12)6-16-7-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPVCXMWQRDHHVOP-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.45
Rot. Bonds9

About 2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104588503) has the molecular formula C10H19NO3S2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104588503
Molecular FormulaC10H19NO3S2
Molecular Weight265.40 g/mol
Exact Mass265.08
IUPAC Name2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCCSCCC(C)NC(=O)CSCC(=O)O
InChIInChI=1S/C10H19NO3S2/c1-3-15-5-4-8(2)11-9(12)6-16-7-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPVCXMWQRDHHVOP-UHFFFAOYSA-N
XLogP1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-(5-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570148
2-amino-N-(4-ethylsulfanylbutan-2-yl)acetamide
CID 115734463
2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570315
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118
N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209
3-amino-N-(4-ethylsulfanylbutan-2-yl)-3-methylbutanamide
CID 115740017
N-(1-aminopropan-2-yl)-2-ethylsulfanylacetamide
CID 117126539
2-[2-oxo-2-(1-pyrrolidin-1-ylpropan-2-ylamino)ethyl]sulfanylacetic acid
CID 104569748
N-(4-ethylsulfanylbutan-2-yl)-2-(2-hydroxyphenyl)acetamide
CID 115665163
N-(4-ethylsulfanylbutan-2-yl)-4-(methylamino)butanamide;hydrochloride
CID 119791046
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
3-amino-N-(4-ethylsulfanylbutan-2-yl)-3-phenylpropanamide
CID 115748796

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid (CID 104588503) is 2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid is CCSCCC(C)NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PVCXMWQRDHHVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S2/c1-3-15-5-4-8(2)11-9(12)6-16-7-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 265.40 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104588503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).