(2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one

C10H20N2O3S3 — CID 57317539

IUPAC(2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)S(=O)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C10H20N2O3S3/c1-16-5-3-7(11)9(13)18(15)10(14)8(12)4-6-17-2/h7-8H,3-6,11-12H2,1-2H3/t7-,8-/m0/s1
InChIKeyRKGFWMYLTBPZGL-YUMQZZPRSA-N
MW312.48 g/mol
LogP-0.05
Rot. Bonds8

About (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one (PubChem CID 57317539) has the molecular formula C10H20N2O3S3 and a molecular weight of 312.48 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one
PubChem CID57317539
Molecular FormulaC10H20N2O3S3
Molecular Weight312.48 g/mol
Exact Mass312.06
IUPAC Name(2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)S(=O)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C10H20N2O3S3/c1-16-5-3-7(11)9(13)18(15)10(14)8(12)4-6-17-2/h7-8H,3-6,11-12H2,1-2H3/t7-,8-/m0/s1
InChIKeyRKGFWMYLTBPZGL-YUMQZZPRSA-N
XLogP-0.05
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one with MolForge

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Related Compounds

CID 175004048
CID 175004048
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanamide;cobalt
CID 174423954
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
tris(2-amino-4-methylsulfanylbutanoate);chromium(3+)
CID 71661183
disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
CID 172908207
CID 172908207

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one (CID 57317539) is (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)S(=O)C(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one?
The InChIKey is RKGFWMYLTBPZGL-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O3S3/c1-16-5-3-7(11)9(13)18(15)10(14)8(12)4-6-17-2/h7-8H,3-6,11-12H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one has a molecular weight of 312.48 g/mol, XLogP of -0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfinyl-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 57317539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).