3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid

C8H18N2O4S2 — CID 25008460

IUPAC3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid
SMILESCSCC[C@H](N)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C8H18N2O4S2/c1-15-5-3-7(9)8(11)10-4-2-6-16(12,13)14/h7H,2-6,9H2,1H3,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyMPCPLGNXTYSMKN-ZETCQYMHSA-N
MW270.38 g/mol
LogP-0.54
Rot. Bonds8

About 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid (PubChem CID 25008460) has the molecular formula C8H18N2O4S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid
PubChem CID25008460
Molecular FormulaC8H18N2O4S2
Molecular Weight270.38 g/mol
Exact Mass270.07
IUPAC Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid
SMILESCSCC[C@H](N)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C8H18N2O4S2/c1-15-5-3-7(9)8(11)10-4-2-6-16(12,13)14/h7H,2-6,9H2,1H3,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyMPCPLGNXTYSMKN-ZETCQYMHSA-N
XLogP-0.54
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Alz-801
CID 25008296
2-(2-Aminopropanoylamino)ethanesulfonic acid
CID 9899097
(2s)-2-(Acetylamino)-N-Methyl-4-[(R)-Methylsulfinyl]butanamide
CID 44228992
[(1S)-1-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]ethyl]phosphonic acid
CID 44352216
(2s)-2-(Acetylamino)-N-Methyl-4-[(S)-Methylsulfinyl]butanamide
CID 24178118
Valyltaurine
CID 14332601
Alanyl-taurine
CID 15929422
Cysteinyl taurine
CID 53906925
(3S)-3-ethyl-4-(3-propan-2-ylsulfonylpropyl)piperazin-2-one
CID 164629712
Methiopeptide
CID 91936933
2-((2-Amino-4-(methylthio)butanoyl)amino)ethanesulfonic acid
CID 355554
Ac-D-Met(O)-Met(O)-Met(O)-NH2
CID 139213103

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid (CID 25008460) is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid is CSCC[C@H](N)C(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid?
The InChIKey is MPCPLGNXTYSMKN-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N2O4S2/c1-15-5-3-7(9)8(11)10-4-2-6-16(12,13)14/h7H,2-6,9H2,1H3,(H,10,11)(H,12,13,14)/t7-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid?
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid has a molecular weight of 270.38 g/mol, XLogP of -0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 25008460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).