2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid

C11H19NO3S — CID 63919087

IUPAC2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid
SMILESNC(CSC1CCOCC1)(C(=O)O)C1CC1
InChIInChI=1S/C11H19NO3S/c12-11(10(13)14,8-1-2-8)7-16-9-3-5-15-6-4-9/h8-9H,1-7,12H2,(H,13,14)
InChIKeyOOONJKBYAVWZDH-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.09
Rot. Bonds5

About 2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid

2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid (PubChem CID 63919087) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid
PubChem CID63919087
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid
SMILESNC(CSC1CCOCC1)(C(=O)O)C1CC1
InChIInChI=1S/C11H19NO3S/c12-11(10(13)14,8-1-2-8)7-16-9-3-5-15-6-4-9/h8-9H,1-7,12H2,(H,13,14)
InChIKeyOOONJKBYAVWZDH-UHFFFAOYSA-N
XLogP1.09
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-cyclopentylsulfanyl-2-cyclopropylpropanamide
CID 63920663
ethyl 2-amino-3-cyclohexylsulfanyl-2-cyclopropylpropanoate
CID 63920634
2-methyl-3-(oxan-4-ylsulfanyl)-2-(propan-2-ylamino)propanamide
CID 62991593
2-amino-2-methyl-3-(oxetan-3-ylsulfanyl)propanoic acid
CID 79326790
2-(ethylamino)-3-(oxan-4-ylsulfanyl)-2-phenylpropanamide
CID 62991235
2-amino-2-cyclopropyl-3-(2-fluorophenyl)sulfanylpropanoic acid
CID 63917662
2-amino-2-cyclopropyl-3-[methyl(oxan-4-yl)amino]propanamide
CID 63909546
2-amino-2-cyclopropyl-3-pyridin-2-ylsulfanylpropanoic acid
CID 63917690
2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442485
2-amino-2-cyclopropyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 63921124
2-amino-2-cyclopropyl-3-(diethylamino)propanoic acid
CID 63907227
2-amino-2-cyclopropyl-3-(3-ethylmorpholin-4-yl)propanoic acid
CID 63909942

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid (CID 63919087) is 2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid is NC(CSC1CCOCC1)(C(=O)O)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid?
The InChIKey is OOONJKBYAVWZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c12-11(10(13)14,8-1-2-8)7-16-9-3-5-15-6-4-9/h8-9H,1-7,12H2,(H,13,14).
What are the key properties of 2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid?
2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid is sourced from PubChem (CID 63919087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).