methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate

C12H22N2O4S — CID 114083688

IUPACmethyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate
SMILESCOC(=O)C(CN1CCCS(=O)(=O)CC1)NC1CC1
InChIInChI=1S/C12H22N2O4S/c1-18-12(15)11(13-10-3-4-10)9-14-5-2-7-19(16,17)8-6-14/h10-11,13H,2-9H2,1H3
InChIKeyGDKWPUHMWXELIN-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.60
Rot. Bonds5

About methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate

methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate (PubChem CID 114083688) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate
PubChem CID114083688
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Namemethyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate
SMILESCOC(=O)C(CN1CCCS(=O)(=O)CC1)NC1CC1
InChIInChI=1S/C12H22N2O4S/c1-18-12(15)11(13-10-3-4-10)9-14-5-2-7-19(16,17)8-6-14/h10-11,13H,2-9H2,1H3
InChIKeyGDKWPUHMWXELIN-UHFFFAOYSA-N
XLogP-0.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid
CID 114083679
methyl 3-(8-azaspiro[4.5]decan-8-yl)-2-(cyclopropylamino)propanoate
CID 63160319
methyl 2-(cyclopropylamino)-3-(4,4-dimethylpiperidin-1-yl)propanoate
CID 55155554
methyl 2-(cyclopropylamino)-3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate
CID 55158561
methyl 2-(cyclopropylamino)-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 63170968
2-(cyclopropylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)butanoic acid
CID 55142771
methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
CID 117239589
methyl 2-(cyclopropylamino)-3-(4-ethyl-3-methylpiperazin-1-yl)propanoate
CID 63635593
3-(3-azaspiro[5.5]undecan-3-yl)-2-(cyclopropylamino)propanamide
CID 62931119
2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid
CID 103239254
methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate
CID 63623762
ethyl 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(cyclopropylamino)propanoate
CID 63151346

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate (CID 114083688) is methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate is COC(=O)C(CN1CCCS(=O)(=O)CC1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate?
The InChIKey is GDKWPUHMWXELIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-18-12(15)11(13-10-3-4-10)9-14-5-2-7-19(16,17)8-6-14/h10-11,13H,2-9H2,1H3.
What are the key properties of methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate?
methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate has a molecular weight of 290.38 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate is sourced from PubChem (CID 114083688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).