2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid

C14H25NO4S — CID 65441570

IUPAC2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCCC(CC)NC(=O)C(C)S(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C14H25NO4S/c1-4-11(5-2)15-13(18)10(3)20(19)9-14(6-7-14)8-12(16)17/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyYOZIVUPDULWPPY-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.68
Rot. Bonds9

About 2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid

2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 65441570) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
PubChem CID65441570
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCCC(CC)NC(=O)C(C)S(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C14H25NO4S/c1-4-11(5-2)15-13(18)10(3)20(19)9-14(6-7-14)8-12(16)17/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyYOZIVUPDULWPPY-UHFFFAOYSA-N
XLogP1.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid (CID 65441570) is 2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid is CCC(CC)NC(=O)C(C)S(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is YOZIVUPDULWPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-4-11(5-2)15-13(18)10(3)20(19)9-14(6-7-14)8-12(16)17/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 303.42 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).