2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid

C9H17NO5S — CID 103239254

IUPAC2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-15-6-8(9(11)12)10-7-2-4-16(13,14)5-3-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyLLZLVMYJLQVNMJ-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.75
Rot. Bonds5

About 2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid

2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid (PubChem CID 103239254) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid
PubChem CID103239254
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-15-6-8(9(11)12)10-7-2-4-16(13,14)5-3-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyLLZLVMYJLQVNMJ-UHFFFAOYSA-N
XLogP-0.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylamino)-3-methoxypropanoic acid;hydrochloride
CID 75493650
2-[(2,3-dimethylcyclopentyl)amino]-3-methoxypropanoic acid
CID 103254755
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058941
2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
CID 4263871
2-[(2,2-dimethylcyclopropyl)amino]-3-methoxypropanoic acid
CID 103244093
2-(cyclopentylamino)-3-methoxypropanamide
CID 115924491
methyl 2-cyclopropyl-2-[(1,1-dioxothian-4-yl)amino]acetate
CID 103239258
2-[(2-hydroxycyclohexyl)amino]-3-methoxypropanoic acid
CID 103249834
2-[(1,1-dioxothiepan-4-yl)amino]propanoic acid
CID 164654865
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 7175724
2-(cyclopropylamino)-4-(1,1-dioxo-1,4-thiazinan-4-yl)butanoic acid
CID 55142771
2-(cyclohexylamino)-5-methoxypentanoic acid
CID 82932734

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid (CID 103239254) is 2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid is COCC(NC1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid?
The InChIKey is LLZLVMYJLQVNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-15-6-8(9(11)12)10-7-2-4-16(13,14)5-3-7/h7-8,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid?
2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 103239254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).