2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid

C12H21NO3S — CID 65442507

IUPAC2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCCNC(=O)C(C)SCC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO3S/c1-3-6-13-11(16)9(2)17-8-12(4-5-12)7-10(14)15/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyXVPGCNJUZFLRBQ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.89
Rot. Bonds8

About 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442507) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442507
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCCNC(=O)C(C)SCC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO3S/c1-3-6-13-11(16)9(2)17-8-12(4-5-12)7-10(14)15/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyXVPGCNJUZFLRBQ-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.89
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-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65442507) is 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid is CCCNC(=O)C(C)SCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is XVPGCNJUZFLRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-6-13-11(16)9(2)17-8-12(4-5-12)7-10(14)15/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-oxo-1-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 259.37 g/mol, XLogP of 1.89, 8 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-(propylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).