(2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid

C9H16ClNO4S2 — CID 124931682

IUPAC(2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](N[C@H]1CS(=O)(=O)C[C@H]1Cl)C(=O)O
InChIInChI=1S/C9H16ClNO4S2/c1-16-3-2-7(9(12)13)11-8-5-17(14,15)4-6(8)10/h6-8,11H,2-5H2,1H3,(H,12,13)/t6-,7+,8+/m1/s1
InChIKeyBUCYEWHWSVJTTI-CSMHCCOUSA-N
MW301.82 g/mol
LogP0.19
Rot. Bonds6

About (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 124931682) has the molecular formula C9H16ClNO4S2 and a molecular weight of 301.82 g/mol. Its IUPAC name is (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
PubChem CID124931682
Molecular FormulaC9H16ClNO4S2
Molecular Weight301.82 g/mol
Exact Mass301.02
IUPAC Name(2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](N[C@H]1CS(=O)(=O)C[C@H]1Cl)C(=O)O
InChIInChI=1S/C9H16ClNO4S2/c1-16-3-2-7(9(12)13)11-8-5-17(14,15)4-6(8)10/h6-8,11H,2-5H2,1H3,(H,12,13)/t6-,7+,8+/m1/s1
InChIKeyBUCYEWHWSVJTTI-CSMHCCOUSA-N
XLogP0.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 7175724
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61205415
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
2-amino-4-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929144
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102885194
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid (CID 124931682) is (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](N[C@H]1CS(=O)(=O)C[C@H]1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BUCYEWHWSVJTTI-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H16ClNO4S2/c1-16-3-2-7(9(12)13)11-8-5-17(14,15)4-6(8)10/h6-8,11H,2-5H2,1H3,(H,12,13)/t6-,7+,8+/m1/s1.
What are the key properties of (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 301.82 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 124931682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).