(2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid

C9H17NO5S — CID 6585294

IUPAC(2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid
SMILESCCC[C@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-2-3-6(9(12)13)10-7-4-16(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7-,8-/m0/s1
InChIKeyCMTXAJGYUSTKLY-FXQIFTODSA-N
MW251.30 g/mol
LogP-1.01
Rot. Bonds5

About (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid

(2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid (PubChem CID 6585294) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid
PubChem CID6585294
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name(2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid
SMILESCCC[C@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-2-3-6(9(12)13)10-7-4-16(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7-,8-/m0/s1
InChIKeyCMTXAJGYUSTKLY-FXQIFTODSA-N
XLogP-1.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid with MolForge

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Related Compounds

Sbb015208
CID 2772235
2-((1,1-Dioxidotetrahydrothiophen-3-yl)amino)hexanoic acid
CID 3098778
2-[(1,1-Dioxothiolan-3-yl)amino]pentanoic acid
CID 2772252
2-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-4-methyl-pentanoic acid
CID 2772258
2-[(1,1-Dioxothiolan-3-yl)amino]butanoic acid
CID 2772248
2-[(4-Hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid
CID 2772249
(2S,4R)-4-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 66771007
2-[3-(2-Hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid
CID 88625763
2-[(1,1-Dioxothiolan-2-yl)amino]butanoic acid
CID 172709675
2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate
CID 1849439
rel-((3R,4R)-4-Hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)glycine
CID 1849440
2-[[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate
CID 1849441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid (CID 6585294) is (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid is CCC[C@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid?
The InChIKey is CMTXAJGYUSTKLY-FXQIFTODSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-2-3-6(9(12)13)10-7-4-16(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid?
(2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid has a molecular weight of 251.30 g/mol, XLogP of -1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]pentanoic acid is sourced from PubChem (CID 6585294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).