methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate

C10H18N2O3S — CID 107775844

IUPACmethyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(N)C(N)=O)CC1
InChIInChI=1S/C10H18N2O3S/c1-15-8(13)4-10(2-3-10)6-16-5-7(11)9(12)14/h7H,2-6,11H2,1H3,(H2,12,14)
InChIKeyISZLQCVSBGQMDK-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.12
Rot. Bonds7

About methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107775844) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107775844
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(N)C(N)=O)CC1
InChIInChI=1S/C10H18N2O3S/c1-15-8(13)4-10(2-3-10)6-16-5-7(11)9(12)14/h7H,2-6,11H2,1H3,(H2,12,14)
InChIKeyISZLQCVSBGQMDK-UHFFFAOYSA-N
XLogP-0.12
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate (CID 107775844) is methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC(N)C(N)=O)CC1.
What is the InChIKey of methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is ISZLQCVSBGQMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-15-8(13)4-10(2-3-10)6-16-5-7(11)9(12)14/h7H,2-6,11H2,1H3,(H2,12,14).
What are the key properties of methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 246.33 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2,3-diamino-3-oxopropyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107775844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).