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

C9H17NO4S — CID 6581091

IUPAC(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyRBOIPJZEHYCNSP-YUMQZZPRSA-N
MW235.30 g/mol
LogP-0.13
Rot. Bonds4

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

(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid (PubChem CID 6581091) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid
PubChem CID6581091
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyRBOIPJZEHYCNSP-YUMQZZPRSA-N
XLogP-0.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3098778
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CID 44281364
CID 44281364
CID 2772252
CID 2772252
CID 2772258
CID 2772258
CID 3014730
CID 3014730
CID 2772248
CID 2772248
CID 187284
CID 187284
CID 63166432
CID 63166432
CID 79791821
CID 79791821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid (CID 6581091) is (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid is CC(C)[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]-3-methylbutanoic acid?
The InChIKey is RBOIPJZEHYCNSP-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid?
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 6581091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).