2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid

C12H22N2O5S — CID 104686537

IUPAC2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid
SMILESCC(CCCNC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-9(10(15)16)4-3-6-13-11(17)14-12(2)5-7-20(18,19)8-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyLFLVPHDMKUFNIO-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.36
Rot. Bonds6

About 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid

2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid (PubChem CID 104686537) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid
PubChem CID104686537
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid
SMILESCC(CCCNC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-9(10(15)16)4-3-6-13-11(17)14-12(2)5-7-20(18,19)8-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyLFLVPHDMKUFNIO-UHFFFAOYSA-N
XLogP0.36
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
CID 3436222
(2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 114005558
(2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910180
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
5-[(1-aminocyclopentanecarbonyl)amino]-2-methylpentanoic acid
CID 112547802
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid
CID 115431075
2-methyl-5-[(1-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 106826432
3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 62727568
2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237327
5-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)hexanamide
CID 82848148
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid?
The IUPAC name of 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid (CID 104686537) is 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid is CC(CCCNC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid?
The InChIKey is LFLVPHDMKUFNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-9(10(15)16)4-3-6-13-11(17)14-12(2)5-7-20(18,19)8-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid?
2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 104686537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).