3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid

C11H21NO3S — CID 105353844

IUPAC3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
SMILESCC(C)NC(=O)CCSC(C(=O)O)C(C)C
InChIInChI=1S/C11H21NO3S/c1-7(2)10(11(14)15)16-6-5-9(13)12-8(3)4/h7-8,10H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyVXRXBHHYUZFUOP-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.74
Rot. Bonds7

About 3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid

3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid (PubChem CID 105353844) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
PubChem CID105353844
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
SMILESCC(C)NC(=O)CCSC(C(=O)O)C(C)C
InChIInChI=1S/C11H21NO3S/c1-7(2)10(11(14)15)16-6-5-9(13)12-8(3)4/h7-8,10H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyVXRXBHHYUZFUOP-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354164
3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 105353998
3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 105353997
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
5-oxo-2-propan-2-yl-5-(propan-2-ylamino)pentanoic acid
CID 112515283
2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354169
2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354206
2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354260
(2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 6993184
3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid
CID 116537453
N,N'-di(propan-2-yl)decanediamide
CID 58997511
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid (CID 105353844) is 3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid is CC(C)NC(=O)CCSC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid?
The InChIKey is VXRXBHHYUZFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-7(2)10(11(14)15)16-6-5-9(13)12-8(3)4/h7-8,10H,5-6H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid?
3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid is sourced from PubChem (CID 105353844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).