2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C15H29NO3S — CID 105354127

IUPAC2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)CN(CC(C)C)C(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C15H29NO3S/c1-10(2)7-16(8-11(3)4)13(17)9-20-14(12(5)6)15(18)19/h10-12,14H,7-9H2,1-6H3,(H,18,19)
InChIKeyDQAFMMHHIVBWQB-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.97
Rot. Bonds9

About 2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105354127) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105354127
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Name2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)CN(CC(C)C)C(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C15H29NO3S/c1-10(2)7-16(8-11(3)4)13(17)9-20-14(12(5)6)15(18)19/h10-12,14H,7-9H2,1-6H3,(H,18,19)
InChIKeyDQAFMMHHIVBWQB-UHFFFAOYSA-N
XLogP2.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353651
2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
CID 43617838
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353546
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid
CID 62032636
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
CID 105353850
2-methyl-3-[2-methylpropyl(propanoyl)amino]propanoic acid
CID 82323302
3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 105353997
2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353702
3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid
CID 105353778
3-amino-N,N-bis(2-methylpropyl)propanamide;hydrochloride
CID 119261436

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105354127) is 2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)CN(CC(C)C)C(=O)CSC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is DQAFMMHHIVBWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-10(2)7-16(8-11(3)4)13(17)9-20-14(12(5)6)15(18)19/h10-12,14H,7-9H2,1-6H3,(H,18,19).
What are the key properties of 2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 303.47 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105354127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).