2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid

C9H16N2O5S — CID 117235113

IUPAC2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
SMILESO=C(O)CNC(=O)NCC1CCCCS1(=O)=O
InChIInChI=1S/C9H16N2O5S/c12-8(13)6-11-9(14)10-5-7-3-1-2-4-17(7,15)16/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKeyMNXAMSGWAKYPDZ-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.66
Rot. Bonds4

About 2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid

2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid (PubChem CID 117235113) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
PubChem CID117235113
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
SMILESO=C(O)CNC(=O)NCC1CCCCS1(=O)=O
InChIInChI=1S/C9H16N2O5S/c12-8(13)6-11-9(14)10-5-7-3-1-2-4-17(7,15)16/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKeyMNXAMSGWAKYPDZ-UHFFFAOYSA-N
XLogP-0.66
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122009613
3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 113308333
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
CID 97027573
1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea
CID 117235073
1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 81043035
2-[[2-(cyclopentylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 61197830
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326
2-cyclohexyl-N-[(1,1-dioxothian-2-yl)methyl]cyclopropane-1-carboxamide
CID 127818138
2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid
CID 81040665
(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 81040273
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 81039292

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid (CID 117235113) is 2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid is O=C(O)CNC(=O)NCC1CCCCS1(=O)=O.
What is the InChIKey of 2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid?
The InChIKey is MNXAMSGWAKYPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c12-8(13)6-11-9(14)10-5-7-3-1-2-4-17(7,15)16/h7H,1-6H2,(H,12,13)(H2,10,11,14).
What are the key properties of 2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid?
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid has a molecular weight of 264.30 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid is sourced from PubChem (CID 117235113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).