2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid

C9H19NO3S — CID 66139089

IUPAC2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
SMILESCCNC(CSC(C)CCO)C(=O)O
InChIInChI=1S/C9H19NO3S/c1-3-10-8(9(12)13)6-14-7(2)4-5-11/h7-8,10-11H,3-6H2,1-2H3,(H,12,13)
InChIKeyNFYLCWICFNPODK-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.55
Rot. Bonds8

About 2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid

2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid (PubChem CID 66139089) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
PubChem CID66139089
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
SMILESCCNC(CSC(C)CCO)C(=O)O
InChIInChI=1S/C9H19NO3S/c1-3-10-8(9(12)13)6-14-7(2)4-5-11/h7-8,10-11H,3-6H2,1-2H3,(H,12,13)
InChIKeyNFYLCWICFNPODK-UHFFFAOYSA-N
XLogP0.55
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid?
The IUPAC name of 2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid (CID 66139089) is 2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid is CCNC(CSC(C)CCO)C(=O)O.
What is the InChIKey of 2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid?
The InChIKey is NFYLCWICFNPODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-3-10-8(9(12)13)6-14-7(2)4-5-11/h7-8,10-11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid?
2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid has a molecular weight of 221.32 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 66139089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).