2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid

C11H19NO3S — CID 63915701

IUPAC2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid
SMILESO=C(O)C(CSCCO)(NC1CC1)C1CC1
InChIInChI=1S/C11H19NO3S/c13-5-6-16-7-11(10(14)15,8-1-2-8)12-9-3-4-9/h8-9,12-13H,1-7H2,(H,14,15)
InChIKeyAATYMJHNTRTJCN-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.70
Rot. Bonds8

About 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid

2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid (PubChem CID 63915701) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid
PubChem CID63915701
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid
SMILESO=C(O)C(CSCCO)(NC1CC1)C1CC1
InChIInChI=1S/C11H19NO3S/c13-5-6-16-7-11(10(14)15,8-1-2-8)12-9-3-4-9/h8-9,12-13H,1-7H2,(H,14,15)
InChIKeyAATYMJHNTRTJCN-UHFFFAOYSA-N
XLogP0.70
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 50.70
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

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
CID 63915507
2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid
CID 107755623
2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid
CID 63915892
2-cyclopropyl-2-(cyclopropylamino)-3-pyridin-2-ylsulfanylpropanoic acid
CID 63917868
2-cyclopropyl-2-(cyclopropylamino)-3-phenoxypropanoic acid
CID 63919605
2-cyclopropyl-2-(cyclopropylamino)-3-[3-(2-methoxyethoxy)propoxy]propanoic acid
CID 103404934
2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid
CID 106807263
2-cyclopropyl-2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919279
2-cyclopropyl-2-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]propanoic acid
CID 63921694
2-cyclopropyl-2-(cyclopropylamino)-3-[2-(3-methoxypropoxy)ethoxy]propanoic acid
CID 103180133
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate
CID 79327118
2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanamide
CID 66128112

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid (CID 63915701) is 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid is O=C(O)C(CSCCO)(NC1CC1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid?
The InChIKey is AATYMJHNTRTJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c13-5-6-16-7-11(10(14)15,8-1-2-8)12-9-3-4-9/h8-9,12-13H,1-7H2,(H,14,15).
What are the key properties of 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid?
2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid has a molecular weight of 245.34 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid is sourced from PubChem (CID 63915701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).