(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate

C10H19N2O4S3- — CID 54568288

IUPAC(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate
SMILESCSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)S(=O)[O-]
InChIInChI=1S/C10H20N2O4S3/c1-17-5-3-7(11)9(13)12-8(4-6-18-2)10(14)19(15)16/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,15,16)/p-1/t7-,8-/m0/s1
InChIKeyGMXVESIIACFJLZ-YUMQZZPRSA-M
MW327.47 g/mol
LogP-0.29
Rot. Bonds9

About (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate

(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate (PubChem CID 54568288) has the molecular formula C10H19N2O4S3- and a molecular weight of 327.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate
PubChem CID54568288
Molecular FormulaC10H19N2O4S3-
Molecular Weight327.47 g/mol
Exact Mass327.05
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate
SMILESCSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)S(=O)[O-]
InChIInChI=1S/C10H20N2O4S3/c1-17-5-3-7(11)9(13)12-8(4-6-18-2)10(14)19(15)16/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,15,16)/p-1/t7-,8-/m0/s1
InChIKeyGMXVESIIACFJLZ-YUMQZZPRSA-M
XLogP-0.29
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666
(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 153320606
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107824859
(2R)-2-[[(2R)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570769
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570768
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
[(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid
CID 74765781
(2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one
CID 57317539
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
CID 15575143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate (CID 54568288) is (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate is CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)S(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate?
The InChIKey is GMXVESIIACFJLZ-YUMQZZPRSA-M. The full InChI is InChI=1S/C10H20N2O4S3/c1-17-5-3-7(11)9(13)12-8(4-6-18-2)10(14)19(15)16/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,15,16)/p-1/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate?
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate has a molecular weight of 327.47 g/mol, XLogP of -0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanyl-1-oxobutane-1-sulfinate is sourced from PubChem (CID 54568288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).