2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid

C12H25NO2S — CID 107756073

IUPAC2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid
SMILESCCC(C)CSCC(C)(NC(C)C)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-6-10(4)7-16-8-12(5,11(14)15)13-9(2)3/h9-10,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyHRNWITHGQWYSDN-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.61
Rot. Bonds8

About 2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid

2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 107756073) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid
PubChem CID107756073
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid
SMILESCCC(C)CSCC(C)(NC(C)C)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-6-10(4)7-16-8-12(5,11(14)15)13-9(2)3/h9-10,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyHRNWITHGQWYSDN-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-2-methyl-3-(2-methylbutylsulfanyl)propanoic acid
CID 107755938
2-methyl-4-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)butanamide
CID 107756126
methyl 3-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79670081
2-cyclopropyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propan-1-ol
CID 107764801
4-[ethyl(methyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64727241
methyl 2-amino-2-methyl-4-(2-methylbutylsulfanyl)butanoate
CID 107755892
3-(2-methylbutylsulfanyl)propanoic acid
CID 62105843
2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 107755844
4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 107771716
2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid
CID 79789393
2-methyl-1-(2-methylpropylsulfanyl)butane
CID 21026484
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propan-2-ylamino)propanamide
CID 114234454

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid (CID 107756073) is 2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid is CCC(C)CSCC(C)(NC(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is HRNWITHGQWYSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-6-10(4)7-16-8-12(5,11(14)15)13-9(2)3/h9-10,13H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid?
2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 247.40 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 107756073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).