5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid

C12H22N2O5S — CID 104686590

IUPAC5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)NCC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-9(11(15)16)3-2-5-13-12(17)14-7-10-4-6-20(18,19)8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeySRPOYYYNFOBHEM-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.22
Rot. Bonds7

About 5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid

5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid (PubChem CID 104686590) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
PubChem CID104686590
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)NCC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-9(11(15)16)3-2-5-13-12(17)14-7-10-4-6-20(18,19)8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeySRPOYYYNFOBHEM-UHFFFAOYSA-N
XLogP0.22
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.22
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-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
CID 102566565
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid
CID 104686537
4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62131450

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid (CID 104686590) is 5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid is CC(CCCNC(=O)NCC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid?
The InChIKey is SRPOYYYNFOBHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-9(11(15)16)3-2-5-13-12(17)14-7-10-4-6-20(18,19)8-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid?
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104686590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).