2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid

C12H19NO3S — CID 81451507

IUPAC2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid
SMILESCC1(C(=O)N(CC(=O)O)CC2CC2)CCCS1
InChIInChI=1S/C12H19NO3S/c1-12(5-2-6-17-12)11(16)13(8-10(14)15)7-9-3-4-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyGNEDGPZHRZMRGO-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.60
Rot. Bonds5

About 2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid

2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid (PubChem CID 81451507) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid
PubChem CID81451507
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid
SMILESCC1(C(=O)N(CC(=O)O)CC2CC2)CCCS1
InChIInChI=1S/C12H19NO3S/c1-12(5-2-6-17-12)11(16)13(8-10(14)15)7-9-3-4-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyGNEDGPZHRZMRGO-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81452289
2-[cyclopropylmethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457391
2-methyl-N-(piperidin-4-ylmethyl)-N-propan-2-ylthiolane-2-carboxamide
CID 81450916
3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81453018
N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide
CID 81003628
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-2-methylthiolane-2-carboxamide
CID 81452778
2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-(cyclopropylmethyl)amino]acetic acid
CID 43655476
2-[cyclopropylmethyl-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]amino]acetic acid
CID 83113643
2-[cyclopropylmethyl-[(2,2-dimethylcyclohexyl)carbamoyl]amino]acetic acid
CID 79878621
N-(4-aminocyclohexyl)-2-methyl-N-propylthiolane-2-carboxamide
CID 81452410
3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 81450429
N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide
CID 81451854

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid (CID 81451507) is 2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid is CC1(C(=O)N(CC(=O)O)CC2CC2)CCCS1.
What is the InChIKey of 2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid?
The InChIKey is GNEDGPZHRZMRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(5-2-6-17-12)11(16)13(8-10(14)15)7-9-3-4-9/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid?
2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid has a molecular weight of 257.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 81451507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).