3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid

C12H22N2O5S — CID 61201639

IUPAC3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H22N2O5S/c1-9(2)14(6-3-11(15)16)12(17)13-10-4-7-20(18,19)8-5-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyQNEDFZZKHLYKKS-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.46
Rot. Bonds5

About 3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 61201639) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID61201639
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H22N2O5S/c1-9(2)14(6-3-11(15)16)12(17)13-10-4-7-20(18,19)8-5-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyQNEDFZZKHLYKKS-UHFFFAOYSA-N
XLogP0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
3-[oxan-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61202946
3-[piperidin-4-ylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61402752
3-[tert-butyl-[(1,1-dioxothian-4-yl)carbamoyl]amino]propanoic acid
CID 61201640
3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid
CID 61183235
3-[(2,2-dimethyloxan-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 83028277
3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61190174
3-[(1-ethylpiperidin-3-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61478465
3-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]propanoic acid
CID 62084051
3-[(1,3-dimethylpiperidin-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 114505374
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838279
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid (CID 61201639) is 3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is QNEDFZZKHLYKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-9(2)14(6-3-11(15)16)12(17)13-10-4-7-20(18,19)8-5-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61201639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).