(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid

C7H13NO3S — CID 139669849

IUPAC(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
SMILESC[C@H](NC(=O)C(C)(C)S)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-4(5(9)10)8-6(11)7(2,3)12/h4,12H,1-3H3,(H,8,11)(H,9,10)/t4-/m0/s1
InChIKeyRWTQGAZWXZKTOO-BYPYZUCNSA-N
MW191.25 g/mol
LogP0.28
Rot. Bonds3

About (2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid

(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid (PubChem CID 139669849) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
PubChem CID139669849
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
SMILESC[C@H](NC(=O)C(C)(C)S)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-4(5(9)10)8-6(11)7(2,3)12/h4,12H,1-3H3,(H,8,11)(H,9,10)/t4-/m0/s1
InChIKeyRWTQGAZWXZKTOO-BYPYZUCNSA-N
XLogP0.28
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoic acid
CID 54118919
3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
CID 142441029
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-4-sulfanylbutanoic acid
CID 14969956
2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid
CID 3926618
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid
CID 82042271
2-[(2-amino-2-methylpentanoyl)amino]propanoic acid
CID 61157718
2-methyl-N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]-2-sulfanylpropanamide
CID 165173028
2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid
CID 115731134
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
CID 100958411
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid (CID 139669849) is (2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid is C[C@H](NC(=O)C(C)(C)S)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
The InChIKey is RWTQGAZWXZKTOO-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-4(5(9)10)8-6(11)7(2,3)12/h4,12H,1-3H3,(H,8,11)(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid has a molecular weight of 191.25 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 139669849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).