(1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid

C11H18N2O5S2 — CID 66908266

IUPAC(1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid
SMILESCSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2C[C@H]21
InChIInChI=1S/C11H18N2O5S2/c1-19-3-2-7(12)9(14)13-11(10(15)16)5-20(17,18)8-4-6(8)11/h6-8H,2-5,12H2,1H3,(H,13,14)(H,15,16)/t6-,7+,8+,11+/m1/s1
InChIKeyZXAVHOOYHJMWBI-GLLZPBPUSA-N
MW322.41 g/mol
LogP-1.18
Rot. Bonds6

About (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid

(1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid (PubChem CID 66908266) has the molecular formula C11H18N2O5S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid
PubChem CID66908266
Molecular FormulaC11H18N2O5S2
Molecular Weight322.41 g/mol
Exact Mass322.07
IUPAC Name(1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid
SMILESCSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2C[C@H]21
InChIInChI=1S/C11H18N2O5S2/c1-19-3-2-7(12)9(14)13-11(10(15)16)5-20(17,18)8-4-6(8)11/h6-8H,2-5,12H2,1H3,(H,13,14)(H,15,16)/t6-,7+,8+,11+/m1/s1
InChIKeyZXAVHOOYHJMWBI-GLLZPBPUSA-N
XLogP-1.18
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid with MolForge

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Related Compounds

(4S,6S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
CID 135905455
1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid
CID 104908015
(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
(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-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-4-methylsulfanylbutanehydrazide;bromo hypobromite
CID 158556159
(2S)-2-amino-N-cyclopent-3-en-1-yl-4-methylsulfanylbutanamide
CID 103950535
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid?
The IUPAC name of (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid (CID 66908266) is (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid.
What is the SMILES notation for (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid?
The canonical SMILES for (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid is CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2C[C@H]21.
What is the InChIKey of (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid?
The InChIKey is ZXAVHOOYHJMWBI-GLLZPBPUSA-N. The full InChI is InChI=1S/C11H18N2O5S2/c1-19-3-2-7(12)9(14)13-11(10(15)16)5-20(17,18)8-4-6(8)11/h6-8H,2-5,12H2,1H3,(H,13,14)(H,15,16)/t6-,7+,8+,11+/m1/s1.
What are the key properties of (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid?
(1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of -1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid is sourced from PubChem (CID 66908266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).