2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid

C11H20N2O5S — CID 81040665

IUPAC2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-2-4-9(10(14)15)13-11(16)12-7-8-5-3-6-19(8,17)18/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyQDNWVNVVJAJVSJ-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.12
Rot. Bonds6

About 2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid

2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid (PubChem CID 81040665) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid
PubChem CID81040665
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-2-4-9(10(14)15)13-11(16)12-7-8-5-3-6-19(8,17)18/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyQDNWVNVVJAJVSJ-UHFFFAOYSA-N
XLogP0.12
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 81040273
1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea
CID 97080784
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647
2-[(2-methylcyclopropyl)methylcarbamoylamino]pentanoic acid
CID 103995941
(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567009
2-(2-cyclopentylethylcarbamoylamino)pentanoic acid
CID 61205747
(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanoic acid
CID 107567632
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
(2R)-2-(cyclooctylcarbamoylamino)pentanoic acid
CID 107565953
(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
CID 107566702
(2S)-2-[(2-aminocyclohexyl)carbamoylamino]pentanoic acid
CID 107566363

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid (CID 81040665) is 2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid is CCCC(NC(=O)NCC1CCCS1(=O)=O)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid?
The InChIKey is QDNWVNVVJAJVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-2-4-9(10(14)15)13-11(16)12-7-8-5-3-6-19(8,17)18/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid?
2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid has a molecular weight of 292.36 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 81040665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).