(2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid

C9H16N2O5S — CID 54991467

IUPAC(2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(8(12)13)10-9(14)11-7-2-4-17(15,16)5-3-7/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/t6-/m1/s1
InChIKeyNCIULMUTWVZSCX-ZCFIWIBFSA-N
MW264.30 g/mol
LogP-0.66
Rot. Bonds3

About (2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid

(2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid (PubChem CID 54991467) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid
PubChem CID54991467
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name(2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(8(12)13)10-9(14)11-7-2-4-17(15,16)5-3-7/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/t6-/m1/s1
InChIKeyNCIULMUTWVZSCX-ZCFIWIBFSA-N
XLogP-0.66
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid (CID 54991467) is (2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid is C[C@@H](NC(=O)NC1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid?
The InChIKey is NCIULMUTWVZSCX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-6(8(12)13)10-9(14)11-7-2-4-17(15,16)5-3-7/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/t6-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid?
(2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxothian-4-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 54991467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).