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

C9H17NO4S2 — CID 7175724

IUPAC(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H17NO4S2/c1-15-4-2-8(9(11)12)10-7-3-5-16(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyVLAATOYJQDWNBL-YUMQZZPRSA-N
MW267.37 g/mol
LogP-0.03
Rot. Bonds6

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

(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 7175724) has the molecular formula C9H17NO4S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
PubChem CID7175724
Molecular FormulaC9H17NO4S2
Molecular Weight267.37 g/mol
Exact Mass267.06
IUPAC Name(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H17NO4S2/c1-15-4-2-8(9(11)12)10-7-3-5-16(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyVLAATOYJQDWNBL-YUMQZZPRSA-N
XLogP-0.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
(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
(2S)-2-[[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 124931682
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61205415
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylsulfanylbutanamide
CID 97266195
(2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102885194
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 7088098
(2R)-2-amino-N-(1,1-dioxothian-4-yl)-4-methylsulfanylbutanamide
CID 104907039
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 61181320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid (CID 7175724) is (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VLAATOYJQDWNBL-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO4S2/c1-15-4-2-8(9(11)12)10-7-3-5-16(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 267.37 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 7175724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).