3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid

C9H17NO3S2 — CID 142441029

IUPAC3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(=O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C9H17NO3S2/c1-8(2,14)5(6(11)12)10-7(13)9(3,4)15/h5,14-15H,1-4H3,(H,10,13)(H,11,12)
InChIKeyPESBKBBGTPBABV-UHFFFAOYSA-N
MW251.37 g/mol
LogP0.97
Rot. Bonds4

About 3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid

3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid (PubChem CID 142441029) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
PubChem CID142441029
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Name3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(=O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C9H17NO3S2/c1-8(2,14)5(6(11)12)10-7(13)9(3,4)15/h5,14-15H,1-4H3,(H,10,13)(H,11,12)
InChIKeyPESBKBBGTPBABV-UHFFFAOYSA-N
XLogP0.97
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16775212
(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 139669849
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591
2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid
CID 16775534
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]-3-sulfanylbutanoic acid
CID 16775068
2-(cyclobutanecarbonylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16776269
(2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 138574275
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-4-sulfanylbutanoic acid
CID 14969956
2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid
CID 16773416
3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 170448274
3-methyl-2-(pyrazine-2-carbonylamino)-3-sulfanylbutanoic acid
CID 16770561

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid (CID 142441029) is 3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid is CC(C)(S)C(=O)NC(C(=O)O)C(C)(C)S.
What is the InChIKey of 3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid?
The InChIKey is PESBKBBGTPBABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-8(2,14)5(6(11)12)10-7(13)9(3,4)15/h5,14-15H,1-4H3,(H,10,13)(H,11,12).
What are the key properties of 3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid?
3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid has a molecular weight of 251.37 g/mol, XLogP of 0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid is sourced from PubChem (CID 142441029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).