2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid

C14H26N2O4S — CID 63909944

IUPAC2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CN(C)C1CCS(=O)(=O)C1)(C(=O)O)C1CC1
InChIInChI=1S/C14H26N2O4S/c1-10(2)15-14(13(17)18,11-4-5-11)9-16(3)12-6-7-21(19,20)8-12/h10-12,15H,4-9H2,1-3H3,(H,17,18)
InChIKeyLNAJXRPEAAVPJK-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.34
Rot. Bonds7

About 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid

2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid (PubChem CID 63909944) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid
PubChem CID63909944
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(CN(C)C1CCS(=O)(=O)C1)(C(=O)O)C1CC1
InChIInChI=1S/C14H26N2O4S/c1-10(2)15-14(13(17)18,11-4-5-11)9-16(3)12-6-7-21(19,20)8-12/h10-12,15H,4-9H2,1-3H3,(H,17,18)
InChIKeyLNAJXRPEAAVPJK-UHFFFAOYSA-N
XLogP0.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid with MolForge

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Related Compounds

2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid
CID 63910335
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
1-N-(1,1-dioxothiolan-3-yl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 62846945
2-cyclopropyl-3-[methyl-(1-methylpiperidin-3-yl)amino]-2-(propan-2-ylamino)propanamide
CID 63925394
N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine
CID 62256858
5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid
CID 106805880
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
N-(1,1-dioxothiolan-3-yl)-2-ethyl-N,2-dimethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 62256517
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60849550

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid (CID 63909944) is 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid is CC(C)NC(CN(C)C1CCS(=O)(=O)C1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid?
The InChIKey is LNAJXRPEAAVPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-10(2)15-14(13(17)18,11-4-5-11)9-16(3)12-6-7-21(19,20)8-12/h10-12,15H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid?
2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid has a molecular weight of 318.44 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 63909944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).