(4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

C12H18N2O7S2 — CID 135905455

IUPAC(4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
SMILESCSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)C2C(C(=O)O)C21
InChIInChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6?,7?,8?,12-/m0/s1
InChIKeyVOYCNOJFAJAILW-UYRHZFHKSA-N
MW366.42 g/mol
LogP-1.87
Rot. Bonds7

About (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

(4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid (PubChem CID 135905455) has the molecular formula C12H18N2O7S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid.

Molecular Properties

Compound Name(4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
PubChem CID135905455
Molecular FormulaC12H18N2O7S2
Molecular Weight366.42 g/mol
Exact Mass366.06
IUPAC Name(4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
SMILESCSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)C2C(C(=O)O)C21
InChIInChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6?,7?,8?,12-/m0/s1
InChIKeyVOYCNOJFAJAILW-UYRHZFHKSA-N
XLogP-1.87
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid with MolForge

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Related Compounds

(1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid
CID 66908266
1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid
CID 104908015
(1R,2S,4R,5R,6R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
CID 90098930
(2S)-2-amino-N-(1-methylcyclopropyl)-4-methylsulfanylbutanamide
CID 103833144
2-amino-N-hydroxy-4-methylsulfanylbutanamide;hydrochloride
CID 87530289
2-[1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]cyclopentyl]acetic acid
CID 64702104
(2R)-2-amino-N-(1,1-dioxothian-4-yl)-4-methylsulfanylbutanamide
CID 104907039
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-cyclopent-3-en-1-yl-4-methylsulfanylbutanamide
CID 103950535
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?
The IUPAC name of (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid (CID 135905455) is (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid.
What is the SMILES notation for (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?
The canonical SMILES for (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid is CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)C2C(C(=O)O)C21.
What is the InChIKey of (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?
The InChIKey is VOYCNOJFAJAILW-UYRHZFHKSA-N. The full InChI is InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6?,7?,8?,12-/m0/s1.
What are the key properties of (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?
(4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid has a molecular weight of 366.42 g/mol, XLogP of -1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid is sourced from PubChem (CID 135905455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).