4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid

C8H15NO3S — CID 129098634

IUPAC4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid
SMILESCC(C)(C)NC(=O)CC(S)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-8(2,3)9-6(10)4-5(13)7(11)12/h5,13H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyWOEYZAGNEMWQCU-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.67
Rot. Bonds3

About 4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid

4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid (PubChem CID 129098634) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid
PubChem CID129098634
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid
SMILESCC(C)(C)NC(=O)CC(S)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-8(2,3)9-6(10)4-5(13)7(11)12/h5,13H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyWOEYZAGNEMWQCU-UHFFFAOYSA-N
XLogP0.67
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.67
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

4-(tert-butylamino)-2-(hydroxymethyl)-4-oxobutanoic acid
CID 155618310
2-[2-(tert-butylamino)-2-oxoethyl]-3,4-dimethylpentanoic acid
CID 170086164
CID 170842918
CID 170842918
3-(tert-butylamino)-3-oxopropanoic acid
CID 23009238
4-amino-N-tert-butyl-3-methylbutanamide
CID 81071972
sulfane;(2S)-2-sulfanylbutanedioic acid
CID 161122620
4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid
CID 70083216
tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate
CID 87443348
N,N'-ditert-butylhexanediamide
CID 3593481
N-tert-butyl-2-(3,3-dimethylbutan-2-ylamino)acetamide
CID 115627468
2-[[3-(tert-butylamino)-3-oxopropyl]amino]-2-cyclopropylacetic acid
CID 103263129
N-tert-butyl-2-(1-hydroxypropan-2-ylamino)acetamide
CID 43499899

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid?
The IUPAC name of 4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid (CID 129098634) is 4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid.
What is the SMILES notation for 4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid?
The canonical SMILES for 4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid is CC(C)(C)NC(=O)CC(S)C(=O)O.
What is the InChIKey of 4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid?
The InChIKey is WOEYZAGNEMWQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-8(2,3)9-6(10)4-5(13)7(11)12/h5,13H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid?
4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid is sourced from PubChem (CID 129098634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).